2-benzylsulfinylbenzoic acid

C14H12O3S — CID 3692560

IUPAC2-benzylsulfinylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)Cc1ccccc1
InChIInChI=1S/C14H12O3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKeyIHSDWNKZUMUWEX-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.69
Rot. Bonds4

About 2-benzylsulfinylbenzoic acid

2-benzylsulfinylbenzoic acid (PubChem CID 3692560) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-benzylsulfinylbenzoic acid.

Molecular Properties

Compound Name2-benzylsulfinylbenzoic acid
PubChem CID3692560
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name2-benzylsulfinylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)Cc1ccccc1
InChIInChI=1S/C14H12O3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKeyIHSDWNKZUMUWEX-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-benzylsulfinylbenzoic acid?
The IUPAC name of 2-benzylsulfinylbenzoic acid (CID 3692560) is 2-benzylsulfinylbenzoic acid.
What is the SMILES notation for 2-benzylsulfinylbenzoic acid?
The canonical SMILES for 2-benzylsulfinylbenzoic acid is O=C(O)c1ccccc1S(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfinylbenzoic acid?
The InChIKey is IHSDWNKZUMUWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16).
What are the key properties of 2-benzylsulfinylbenzoic acid?
2-benzylsulfinylbenzoic 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-benzylsulfinylbenzoic acid is sourced from PubChem (CID 3692560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).