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73101 65 2 | Cheminformatics

Chemical : (1,2-Benzoxazol-3-yl)methanesulfonyl chloride

Casrn : 73101-65-2

MolName : (1,2-Benzoxazol-3-yl)methanesulfonyl chloride

MolecularFormula : C8H6NO3ClS

Smiles : O=S(Cc1noc2c1cccc2)(Cl)=O

InChI : InChI=1S/C8H6ClNO3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2

InChIK : ZREYTLWEJMYKRX-UHFFFAOYSA-N

CanonicalSyTyLFy : 51f35075668c733

TotalMolweight : 231.659

Molweight : 231.659

MonoisotopicMass : 230.975691

CLogP : 0.3533

CLogS : -2.942

H Acceptors : 4

TotalSurfaceArea : 154.07

Relative PSA : 0.34828

PolarSurfaceArea : 68.55

Druglikeness : -18.008

Mutagenic : low

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions : acyl-halogenide type; Cl,Br,I on

Shape Index : 0.57143

Molecula Flexibility : 0.42208

Molecular Complexity : 0.69536

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 9

Sp3Atoms : 2

Symmetricatoms : 1

Aromatic Nitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-82-3nonenonenoneC7H8NF125.146-3.4112
100-45-8nonenonehighC7H9N107.155-10.018
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-39-0highhighnoneC7H7Br171.037-7.8241
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100-69-6nonenonenoneC7H7N105.14-4.4598
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100033-28-1lownonehighC6H9N7179.186-2.3035
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000-78-8highlownoneC11H24N2184.326-10.254
100020-83-5nonenonelowC7H11O3B153.972-20.814
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000269-66-8nonenonenoneC12H20N4220.3190.5423
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000-41-5nonenonelowC10H18O154.252-9.05
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-99-2nonenonelowC12H27Al198.328-22.009
100-28-7highlowlowC7H4N2O3164.12-21.552
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-57-2highlowlowC6H6OHg294.703-2.3891
100-74-3highnonehighC6H13NO115.1753.7593
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100020-94-8highnonelowC12H17OCl212.719-11.962
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100-53-8nonehighhighC7H8S124.207-6.3177
100017-22-9highhighhighC5H8O2100.117-8.1063
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-56-1highlowlowC6H5ClHg313.149-2.3575