2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid

C9H9ClO5S — CID 15132883

IUPAC2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1CO
InChIInChI=1S/C9H9ClO5S/c1-16(14,15)7-3-2-5(9(12)13)8(10)6(7)4-11/h2-3,11H,4H2,1H3,(H,12,13)
InChIKeyQTKTXHBKGBSIGF-UHFFFAOYSA-N
MW264.69 g/mol
LogP0.93
Rot. Bonds3

About 2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid

2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid (PubChem CID 15132883) has the molecular formula C9H9ClO5S and a molecular weight of 264.69 g/mol. Its IUPAC name is 2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid
PubChem CID15132883
Molecular FormulaC9H9ClO5S
Molecular Weight264.69 g/mol
Exact Mass263.99
IUPAC Name2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1CO
InChIInChI=1S/C9H9ClO5S/c1-16(14,15)7-3-2-5(9(12)13)8(10)6(7)4-11/h2-3,11H,4H2,1H3,(H,12,13)
InChIKeyQTKTXHBKGBSIGF-UHFFFAOYSA-N
XLogP0.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid (CID 15132883) is 2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1CO.
What is the InChIKey of 2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid?
The InChIKey is QTKTXHBKGBSIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO5S/c1-16(14,15)7-3-2-5(9(12)13)8(10)6(7)4-11/h2-3,11H,4H2,1H3,(H,12,13).
What are the key properties of 2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid?
2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid has a molecular weight of 264.69 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(hydroxymethyl)-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 15132883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).