2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene

C13H10ClFO2S — CID 70265698

IUPAC2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1cccc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H10ClFO2S/c1-18(16,17)11-4-2-3-9(7-11)10-5-6-13(15)12(14)8-10/h2-8H,1H3
InChIKeyXILIOZWHYMUHFQ-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.55
Rot. Bonds2

About 2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene

2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene (PubChem CID 70265698) has the molecular formula C13H10ClFO2S and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene
PubChem CID70265698
Molecular FormulaC13H10ClFO2S
Molecular Weight284.74 g/mol
Exact Mass284.01
IUPAC Name2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1cccc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H10ClFO2S/c1-18(16,17)11-4-2-3-9(7-11)10-5-6-13(15)12(14)8-10/h2-8H,1H3
InChIKeyXILIOZWHYMUHFQ-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene?
The IUPAC name of 2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene (CID 70265698) is 2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene is CS(=O)(=O)c1cccc(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene?
The InChIKey is XILIOZWHYMUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO2S/c1-18(16,17)11-4-2-3-9(7-11)10-5-6-13(15)12(14)8-10/h2-8H,1H3.
What are the key properties of 2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene?
2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene has a molecular weight of 284.74 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene is sourced from PubChem (CID 70265698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).