4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride

C8H3ClF3NO2S — CID 18072061

IUPAC4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H3ClF3NO2S/c9-16(14,15)7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
InChIKeyDMRMWUNIFCEILQ-UHFFFAOYSA-N
MW269.63 g/mol
LogP2.50
Rot. Bonds1

About 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride

4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 18072061) has the molecular formula C8H3ClF3NO2S and a molecular weight of 269.63 g/mol. Its IUPAC name is 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID18072061
Molecular FormulaC8H3ClF3NO2S
Molecular Weight269.63 g/mol
Exact Mass268.95
IUPAC Name4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H3ClF3NO2S/c9-16(14,15)7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
InChIKeyDMRMWUNIFCEILQ-UHFFFAOYSA-N
XLogP2.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.63
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride (CID 18072061) is 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride is N#Cc1ccc(S(=O)(=O)Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is DMRMWUNIFCEILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO2S/c9-16(14,15)7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H.
What are the key properties of 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride?
4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 269.63 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 18072061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).