2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid

C8H7ClO5S — CID 11172758

IUPAC2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1O
InChIInChI=1S/C8H7ClO5S/c1-15(13,14)5-3-2-4(8(11)12)6(9)7(5)10/h2-3,10H,1H3,(H,11,12)
InChIKeyJVWYVTCIZWIGPM-UHFFFAOYSA-N
MW250.66 g/mol
LogP1.15
Rot. Bonds2

About 2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid

2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid (PubChem CID 11172758) has the molecular formula C8H7ClO5S and a molecular weight of 250.66 g/mol. Its IUPAC name is 2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
PubChem CID11172758
Molecular FormulaC8H7ClO5S
Molecular Weight250.66 g/mol
Exact Mass249.97
IUPAC Name2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1O
InChIInChI=1S/C8H7ClO5S/c1-15(13,14)5-3-2-4(8(11)12)6(9)7(5)10/h2-3,10H,1H3,(H,11,12)
InChIKeyJVWYVTCIZWIGPM-UHFFFAOYSA-N
XLogP1.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid (CID 11172758) is 2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1O.
What is the InChIKey of 2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid?
The InChIKey is JVWYVTCIZWIGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO5S/c1-15(13,14)5-3-2-4(8(11)12)6(9)7(5)10/h2-3,10H,1H3,(H,11,12).
What are the key properties of 2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid?
2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid has a molecular weight of 250.66 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 11172758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).