2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride

C9H6ClF2NO2S — CID 131485077

IUPAC2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C#N)cc1C(F)F
InChIInChI=1S/C9H6ClF2NO2S/c1-5-2-8(16(10,14)15)6(4-13)3-7(5)9(11)12/h2-3,9H,1H3
InChIKeyDEIQINJTRIRJSK-UHFFFAOYSA-N
MW265.67 g/mol
LogP2.73
Rot. Bonds2

About 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride

2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride (PubChem CID 131485077) has the molecular formula C9H6ClF2NO2S and a molecular weight of 265.67 g/mol. Its IUPAC name is 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride
PubChem CID131485077
Molecular FormulaC9H6ClF2NO2S
Molecular Weight265.67 g/mol
Exact Mass264.98
IUPAC Name2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C#N)cc1C(F)F
InChIInChI=1S/C9H6ClF2NO2S/c1-5-2-8(16(10,14)15)6(4-13)3-7(5)9(11)12/h2-3,9H,1H3
InChIKeyDEIQINJTRIRJSK-UHFFFAOYSA-N
XLogP2.73
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.67
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
5-cyano-4-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
CID 131468276
2-chloro-4-(difluoromethyl)-5-methylbenzonitrile
CID 122646546
2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131530307
2-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130960866
3-cyano-5-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
CID 131468267
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131489136
2-cyano-3-(difluoromethyl)-6-methylbenzenesulfonyl chloride
CID 131485072
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
5-cyano-6-(difluoromethyl)-2-methoxypyridine-3-sulfonyl chloride
CID 131459192
6-amino-2-cyano-5-(difluoromethyl)pyridine-3-sulfonyl chloride
CID 130103708

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride?
The IUPAC name of 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride (CID 131485077) is 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c(C#N)cc1C(F)F.
What is the InChIKey of 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride?
The InChIKey is DEIQINJTRIRJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO2S/c1-5-2-8(16(10,14)15)6(4-13)3-7(5)9(11)12/h2-3,9H,1H3.
What are the key properties of 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride?
2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride has a molecular weight of 265.67 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 131485077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).