[3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride

C9H8Cl2F2O2S — CID 117466693

IUPAC[3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride
SMILESCC(F)(F)c1c(Cl)cccc1CS(=O)(=O)Cl
InChIInChI=1S/C9H8Cl2F2O2S/c1-9(12,13)8-6(5-16(11,14)15)3-2-4-7(8)10/h2-4H,5H2,1H3
InChIKeyDGMDXWNLXWXLNA-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.52
Rot. Bonds3

About [3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride

[3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride (PubChem CID 117466693) has the molecular formula C9H8Cl2F2O2S and a molecular weight of 289.13 g/mol. Its IUPAC name is [3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride.

Molecular Properties

Compound Name[3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride
PubChem CID117466693
Molecular FormulaC9H8Cl2F2O2S
Molecular Weight289.13 g/mol
Exact Mass287.96
IUPAC Name[3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride
SMILESCC(F)(F)c1c(Cl)cccc1CS(=O)(=O)Cl
InChIInChI=1S/C9H8Cl2F2O2S/c1-9(12,13)8-6(5-16(11,14)15)3-2-4-7(8)10/h2-4H,5H2,1H3
InChIKeyDGMDXWNLXWXLNA-UHFFFAOYSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride?
The IUPAC name of [3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride (CID 117466693) is [3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride.
What is the SMILES notation for [3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride?
The canonical SMILES for [3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride is CC(F)(F)c1c(Cl)cccc1CS(=O)(=O)Cl.
What is the InChIKey of [3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride?
The InChIKey is DGMDXWNLXWXLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2F2O2S/c1-9(12,13)8-6(5-16(11,14)15)3-2-4-7(8)10/h2-4H,5H2,1H3.
What are the key properties of [3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride?
[3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride has a molecular weight of 289.13 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(1,1-difluoroethyl)phenyl]methanesulfonyl chloride is sourced from PubChem (CID 117466693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).