4-chloro-2-methylsulfonylbenzoic acid

C8H7ClO4S — CID 2761055

IUPAC4-chloro-2-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C8H7ClO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyVACSKKVZIVNUDP-UHFFFAOYSA-N
MW234.66 g/mol
LogP1.44
Rot. Bonds2

About 4-chloro-2-methylsulfonylbenzoic acid

4-chloro-2-methylsulfonylbenzoic acid (PubChem CID 2761055) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is 4-chloro-2-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-methylsulfonylbenzoic acid
PubChem CID2761055
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Name4-chloro-2-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C8H7ClO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyVACSKKVZIVNUDP-UHFFFAOYSA-N
XLogP1.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-2-methylsulfonylbenzoic acid (CID 2761055) is 4-chloro-2-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-2-methylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-2-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-methylsulfonylbenzoic acid?
The InChIKey is VACSKKVZIVNUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 4-chloro-2-methylsulfonylbenzoic acid?
4-chloro-2-methylsulfonylbenzoic acid has a molecular weight of 234.66 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfonylbenzoic acid is sourced from PubChem (CID 2761055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).