3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile

C14H10ClNO3S — CID 555217

IUPAC3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile
SMILESCOc1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1C#N
InChIInChI=1S/C14H10ClNO3S/c1-19-12-7-8-13(14(15)11(12)9-16)20(17,18)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyCQYMITRVYXPVSK-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.05
Rot. Bonds3

About 3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile

3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile (PubChem CID 555217) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile
PubChem CID555217
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile
SMILESCOc1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1C#N
InChIInChI=1S/C14H10ClNO3S/c1-19-12-7-8-13(14(15)11(12)9-16)20(17,18)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyCQYMITRVYXPVSK-UHFFFAOYSA-N
XLogP3.05
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-6-fluoro-3-methoxybenzenesulfonyl chloride
CID 55279109
6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile
CID 22909193
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
1,2-bis(benzenesulfonyl)benzene
CID 19980733
6-amino-5-(benzenesulfonyl)-2-methoxy-4-methylpyridine-3-carbonitrile
CID 13295738
1-(benzenesulfonyl)-2-fluoro-4-(5-fluoro-2-methoxyphenyl)benzene
CID 67238966
2-chloro-3,4-dimethoxybenzenesulfonic acid
CID 140533382
7-(benzenesulfonyl)-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22368314
(2-cyano-6-methoxyphenyl) benzenesulfonate
CID 91680043
4-bromo-2-cyano-3-methoxybenzenesulfonyl chloride
CID 131404648
CID 174527216
CID 174527216
3-(benzenesulfonyl)-2-methoxyaniline
CID 59675219

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile?
The IUPAC name of 3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile (CID 555217) is 3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile.
What is the SMILES notation for 3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile?
The canonical SMILES for 3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile is COc1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1C#N.
What is the InChIKey of 3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile?
The InChIKey is CQYMITRVYXPVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c1-19-12-7-8-13(14(15)11(12)9-16)20(17,18)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile?
3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile has a molecular weight of 307.76 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-chloro-6-methoxybenzonitrile is sourced from PubChem (CID 555217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).