2-(benzenesulfinylmethyl)benzoic acid

C14H12O3S — CID 2824907

IUPAC2-(benzenesulfinylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CS(=O)c1ccccc1
InChIInChI=1S/C14H12O3S/c15-14(16)13-9-5-4-6-11(13)10-18(17)12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
InChIKeyNNURJXUOUNBQCY-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.69
Rot. Bonds4

About 2-(benzenesulfinylmethyl)benzoic acid

2-(benzenesulfinylmethyl)benzoic acid (PubChem CID 2824907) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-(benzenesulfinylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(benzenesulfinylmethyl)benzoic acid
PubChem CID2824907
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name2-(benzenesulfinylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CS(=O)c1ccccc1
InChIInChI=1S/C14H12O3S/c15-14(16)13-9-5-4-6-11(13)10-18(17)12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
InChIKeyNNURJXUOUNBQCY-UHFFFAOYSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinylmethyl)benzoic acid?
The IUPAC name of 2-(benzenesulfinylmethyl)benzoic acid (CID 2824907) is 2-(benzenesulfinylmethyl)benzoic acid.
What is the SMILES notation for 2-(benzenesulfinylmethyl)benzoic acid?
The canonical SMILES for 2-(benzenesulfinylmethyl)benzoic acid is O=C(O)c1ccccc1CS(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinylmethyl)benzoic acid?
The InChIKey is NNURJXUOUNBQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-14(16)13-9-5-4-6-11(13)10-18(17)12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16).
What are the key properties of 2-(benzenesulfinylmethyl)benzoic acid?
2-(benzenesulfinylmethyl)benzoic acid has a molecular weight of 260.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinylmethyl)benzoic acid is sourced from PubChem (CID 2824907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).