1-chloro-4-methylsulfonylbenzene

C7H7ClO2S — CID 7395

IUPAC1-chloro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKeyLMCOQDVJBWVNNI-UHFFFAOYSA-N
MW190.65 g/mol
LogP1.74
Rot. Bonds1

About 1-chloro-4-methylsulfonylbenzene

1-chloro-4-methylsulfonylbenzene (PubChem CID 7395) has the molecular formula C7H7ClO2S and a molecular weight of 190.65 g/mol. Its IUPAC name is 1-chloro-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-chloro-4-methylsulfonylbenzene
PubChem CID7395
Molecular FormulaC7H7ClO2S
Molecular Weight190.65 g/mol
Exact Mass189.99
IUPAC Name1-chloro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKeyLMCOQDVJBWVNNI-UHFFFAOYSA-N
XLogP1.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.65
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylsulfonylbenzene?
The IUPAC name of 1-chloro-4-methylsulfonylbenzene (CID 7395) is 1-chloro-4-methylsulfonylbenzene.
What is the SMILES notation for 1-chloro-4-methylsulfonylbenzene?
The canonical SMILES for 1-chloro-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylsulfonylbenzene?
The InChIKey is LMCOQDVJBWVNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3.
What are the key properties of 1-chloro-4-methylsulfonylbenzene?
1-chloro-4-methylsulfonylbenzene has a molecular weight of 190.65 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylsulfonylbenzene is sourced from PubChem (CID 7395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).