3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride

C8H6ClNO3S — CID 130779296

IUPAC3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride
SMILESCc1c(C#N)cc(O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO3S/c1-5-6(4-10)2-7(11)3-8(5)14(9,12)13/h2-3,11H,1H3
InChIKeyFKGZAHWFHBOBHU-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.50
Rot. Bonds1

About 3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride

3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride (PubChem CID 130779296) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride
PubChem CID130779296
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride
SMILESCc1c(C#N)cc(O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClNO3S/c1-5-6(4-10)2-7(11)3-8(5)14(9,12)13/h2-3,11H,1H3
InChIKeyFKGZAHWFHBOBHU-UHFFFAOYSA-N
XLogP1.50
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-5-hydroxy-2-nitrobenzenesulfonyl chloride
CID 131319374
5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
CID 130836807
4-cyano-5-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631575
2-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130960866
3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089
2,4-dicyanobenzenesulfonyl chloride
CID 19612240
2-bromo-3-cyano-5-methylbenzenesulfonyl chloride
CID 130951262
2-cyano-6-hydroxy-4-methylbenzenesulfonyl chloride
CID 130970166
4-bromo-2-cyano-5-hydroxybenzenesulfonyl chloride
CID 118845241
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
CID 130965739
4-hydroxy-2,3,5-trimethylbenzenesulfonyl chloride
CID 82912727

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride?
The IUPAC name of 3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride (CID 130779296) is 3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride is Cc1c(C#N)cc(O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride?
The InChIKey is FKGZAHWFHBOBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c1-5-6(4-10)2-7(11)3-8(5)14(9,12)13/h2-3,11H,1H3.
What are the key properties of 3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride?
3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride has a molecular weight of 231.66 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 130779296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).