Potassium 2-oxo(4a,5,6,7,8,8a-~13~C_6_)-2H-1-benzopyran-7-yl sulfate

CAS Number: 1189702-86-0

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

[O-]S(O[13c]1[13cH][13c](OC(C=C2)=O)[13c]2[13cH][13cH]1)(=O)=O.[K+]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

K.C9H5O6S

Molecular Weight

247.153

Drug-likeness

-8.4825

CAS

1189702-86-0

InChI key

SVUZPRLQAASRKC-CVLAVSJCSA-M

SMILES

[O-]S(O[13c]1[13cH][13c](OC(C=C2)=O)[13c]2[13cH][13cH]1)(=O)=O.[K+]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	1189702-86-0
Molecule Name	Potassium 2-oxo(4a,5,6,7,8,8a-~13~C_6_)-2H-1-benzopyran-7-yl sulfate
Molecular Formula	K.C9H5O6S
SMILES	[O-]S(O[13c]1[13cH][13c](OC(C=C2)=O)[13c]2[13cH][13cH]1)(=O)=O.[K+]
InChI	InChI=1S/C9H6O6S.K/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13;/h1-5H,(H,11,12,13);/q;+1/p-1/i1+1,3+1,5+1,6+1,7+1,8+1;
InChI Key	SVUZPRLQAASRKC-CVLAVSJCSA-M
CanonicalSyTyLFy	a6fab42e17d9cbf9
TotalMolweight	286.251
Molecular Weight	247.153
MonoisotopicMass	247.000814
CLogP	-1.7119
CLogS	-1.398
H Acceptors	6
TotalSurfaceArea	160.12
Relative PSA	0.47402
PolarSurfaceArea	101.11
Drug-likeness	-8.4825
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5625
Molecula Flexibility	0.44358
Molecular Complexity	0.72768
Fragments	2
Non HAtoms	16
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	2
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
Symmetricatoms	1
AcidicOxygens	1

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ