3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride

C7H2ClFN2O4S — CID 131521565

IUPAC3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
SMILESN#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C7H2ClFN2O4S/c8-16(14,15)6-2-5(11(12)13)1-4(3-10)7(6)9/h1-2H
InChIKeyDPKISUGPVCEQJQ-UHFFFAOYSA-N
MW264.62 g/mol
LogP1.53
Rot. Bonds2

About 3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride

3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride (PubChem CID 131521565) has the molecular formula C7H2ClFN2O4S and a molecular weight of 264.62 g/mol. Its IUPAC name is 3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
PubChem CID131521565
Molecular FormulaC7H2ClFN2O4S
Molecular Weight264.62 g/mol
Exact Mass263.94
IUPAC Name3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
SMILESN#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C7H2ClFN2O4S/c8-16(14,15)6-2-5(11(12)13)1-4(3-10)7(6)9/h1-2H
InChIKeyDPKISUGPVCEQJQ-UHFFFAOYSA-N
XLogP1.53
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.62
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-cyano-2-fluoro-5-nitrobenzenesulfonyl 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-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride
CID 131328876
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969014
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131531177
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
CID 118822210
2-(difluoromethyl)-4-nitrobenzenesulfonyl chloride
CID 63734804
3-cyano-5-hydroxy-2-nitrobenzenesulfonyl chloride
CID 131319374
2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
CID 114267173

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride (CID 131521565) is 3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride is N#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride?
The InChIKey is DPKISUGPVCEQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClFN2O4S/c8-16(14,15)6-2-5(11(12)13)1-4(3-10)7(6)9/h1-2H.
What are the key properties of 3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride?
3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride has a molecular weight of 264.62 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131521565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).