2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid

C16H15NO4S — CID 2801951

IUPAC2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid
SMILESCC(=O)NCc1ccccc1S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H15NO4S/c1-11(18)17-10-12-6-2-4-8-14(12)22(21)15-9-5-3-7-13(15)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyIAAQFOLOIHBBHY-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.19
Rot. Bonds5

About 2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid

2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid (PubChem CID 2801951) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid.

Molecular Properties

Compound Name2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid
PubChem CID2801951
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid
SMILESCC(=O)NCc1ccccc1S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H15NO4S/c1-11(18)17-10-12-6-2-4-8-14(12)22(21)15-9-5-3-7-13(15)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyIAAQFOLOIHBBHY-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid?
The IUPAC name of 2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid (CID 2801951) is 2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid.
What is the SMILES notation for 2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid?
The canonical SMILES for 2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid is CC(=O)NCc1ccccc1S(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid?
The InChIKey is IAAQFOLOIHBBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11(18)17-10-12-6-2-4-8-14(12)22(21)15-9-5-3-7-13(15)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid?
2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetamidomethyl)phenyl]sulfinylbenzoic acid is sourced from PubChem (CID 2801951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).