2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid

C15H13NO4S — CID 134872624

IUPAC2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid
SMILESCNC(=O)c1ccccc1[S@@](=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H13NO4S/c1-16-14(17)10-6-2-4-8-12(10)21(20)13-9-5-3-7-11(13)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/t21-/m1/s1
InChIKeyPVYOOISXPJTOHK-OAQYLSRUSA-N
MW303.34 g/mol
LogP1.91
Rot. Bonds4

About 2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid

2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid (PubChem CID 134872624) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid.

Molecular Properties

Compound Name2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid
PubChem CID134872624
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid
SMILESCNC(=O)c1ccccc1[S@@](=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H13NO4S/c1-16-14(17)10-6-2-4-8-12(10)21(20)13-9-5-3-7-11(13)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/t21-/m1/s1
InChIKeyPVYOOISXPJTOHK-OAQYLSRUSA-N
XLogP1.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid?
The IUPAC name of 2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid (CID 134872624) is 2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid.
What is the SMILES notation for 2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid?
The canonical SMILES for 2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid is CNC(=O)c1ccccc1[S@@](=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid?
The InChIKey is PVYOOISXPJTOHK-OAQYLSRUSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-16-14(17)10-6-2-4-8-12(10)21(20)13-9-5-3-7-11(13)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/t21-/m1/s1.
What are the key properties of 2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid?
2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid is sourced from PubChem (CID 134872624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).