2-(methylsulfinylmethylcarbamoyl)benzoic acid

C10H11NO4S — CID 138394773

IUPAC2-(methylsulfinylmethylcarbamoyl)benzoic acid
SMILESCS(=O)CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H11NO4S/c1-16(15)6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyCYWOGIGLKVMHOJ-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.45
Rot. Bonds4

About 2-(methylsulfinylmethylcarbamoyl)benzoic acid

2-(methylsulfinylmethylcarbamoyl)benzoic acid (PubChem CID 138394773) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-(methylsulfinylmethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(methylsulfinylmethylcarbamoyl)benzoic acid
PubChem CID138394773
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-(methylsulfinylmethylcarbamoyl)benzoic acid
SMILESCS(=O)CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H11NO4S/c1-16(15)6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyCYWOGIGLKVMHOJ-UHFFFAOYSA-N
XLogP0.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfinylmethylcarbamoyl)benzoic acid?
The IUPAC name of 2-(methylsulfinylmethylcarbamoyl)benzoic acid (CID 138394773) is 2-(methylsulfinylmethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(methylsulfinylmethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(methylsulfinylmethylcarbamoyl)benzoic acid is CS(=O)CNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(methylsulfinylmethylcarbamoyl)benzoic acid?
The InChIKey is CYWOGIGLKVMHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-16(15)6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(methylsulfinylmethylcarbamoyl)benzoic acid?
2-(methylsulfinylmethylcarbamoyl)benzoic acid has a molecular weight of 241.27 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfinylmethylcarbamoyl)benzoic acid is sourced from PubChem (CID 138394773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).