Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)

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Formula:C8H11NO6S2 CAS:2494-89-5 ChemrytIQ

Property	Value
Casrn	2494-89-5
MolName	Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)
MolecularFormula	C8H11NO6S2
Smiles	Nc(cc1)ccc1S(CCOS(O)(=O)=O)(=O)=O
InChI	InChI=1S/C8H11NO6S2/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14/h1-4H,5-6,9H2,(H,12,13,14)
InChIK	IALORYHODRVWKZ-UHFFFAOYSA-N
CanonicalSyTyLFy	11e15fd77137f2b2
TotalMolweight	281.308
Molweight	281.308
MonoisotopicMass	281.002779
CLogP	-2.0602
CLogS	-0.688
H Acceptors	7
H Donors	2
TotalSurfaceArea	182.81
Relative PSA	0.52256
PolarSurfaceArea	140.52
Druglikeness	-2.187
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	alkyl sulfonate/sulfate type
Shape Index	0.64706
Molecula Flexibility	0.64135
Molecular Complexity	0.59188
Fragments	1
Non HAtoms	17
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	5
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	6
Symmetricatoms	4
Amines	1
Aromatic Amines	1
AcidicOxygens	1
StereoCon

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ

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