3-bromo-5-cyano-4-methylbenzenesulfonyl chloride

C8H5BrClNO2S — CID 130965739

IUPAC3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
SMILESCc1c(Br)cc(S(=O)(=O)Cl)cc1C#N
InChIInChI=1S/C8H5BrClNO2S/c1-5-6(4-11)2-7(3-8(5)9)14(10,12)13/h2-3H,1H3
InChIKeyMMEZJUQPMGHCMJ-UHFFFAOYSA-N
MW294.56 g/mol
LogP2.56
Rot. Bonds1

About 3-bromo-5-cyano-4-methylbenzenesulfonyl chloride

3-bromo-5-cyano-4-methylbenzenesulfonyl chloride (PubChem CID 130965739) has the molecular formula C8H5BrClNO2S and a molecular weight of 294.56 g/mol. Its IUPAC name is 3-bromo-5-cyano-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
PubChem CID130965739
Molecular FormulaC8H5BrClNO2S
Molecular Weight294.56 g/mol
Exact Mass292.89
IUPAC Name3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
SMILESCc1c(Br)cc(S(=O)(=O)Cl)cc1C#N
InChIInChI=1S/C8H5BrClNO2S/c1-5-6(4-11)2-7(3-8(5)9)14(10,12)13/h2-3H,1H3
InChIKeyMMEZJUQPMGHCMJ-UHFFFAOYSA-N
XLogP2.56
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.56
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-cyano-4-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

3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089
3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride
CID 131390110
3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
CID 131253709
3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131616679
3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride
CID 116739996
3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride
CID 118845008
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549
3-cyano-5-hydroxy-2-methylbenzenesulfonyl chloride
CID 130779296
2-bromo-3-cyano-5-methylbenzenesulfonyl chloride
CID 130951262
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
CID 118845593

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyano-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-cyano-4-methylbenzenesulfonyl chloride (CID 130965739) is 3-bromo-5-cyano-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-cyano-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-cyano-4-methylbenzenesulfonyl chloride is Cc1c(Br)cc(S(=O)(=O)Cl)cc1C#N.
What is the InChIKey of 3-bromo-5-cyano-4-methylbenzenesulfonyl chloride?
The InChIKey is MMEZJUQPMGHCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO2S/c1-5-6(4-11)2-7(3-8(5)9)14(10,12)13/h2-3H,1H3.
What are the key properties of 3-bromo-5-cyano-4-methylbenzenesulfonyl chloride?
3-bromo-5-cyano-4-methylbenzenesulfonyl chloride has a molecular weight of 294.56 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyano-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 130965739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).