3-(3-sulfanylnaphthalen-2-yl)benzoic acid

C17H12O2S — CID 69007314

IUPAC3-(3-sulfanylnaphthalen-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cc3ccccc3cc2S)c1
InChIInChI=1S/C17H12O2S/c18-17(19)14-7-3-6-13(8-14)15-9-11-4-1-2-5-12(11)10-16(15)20/h1-10,20H,(H,18,19)
InChIKeyOLMFBAKGEKUHPD-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.49
Rot. Bonds2

About 3-(3-sulfanylnaphthalen-2-yl)benzoic acid

3-(3-sulfanylnaphthalen-2-yl)benzoic acid (PubChem CID 69007314) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(3-sulfanylnaphthalen-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-sulfanylnaphthalen-2-yl)benzoic acid
PubChem CID69007314
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Name3-(3-sulfanylnaphthalen-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cc3ccccc3cc2S)c1
InChIInChI=1S/C17H12O2S/c18-17(19)14-7-3-6-13(8-14)15-9-11-4-1-2-5-12(11)10-16(15)20/h1-10,20H,(H,18,19)
InChIKeyOLMFBAKGEKUHPD-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylnaphthalen-2-yl)benzoic acid?
The IUPAC name of 3-(3-sulfanylnaphthalen-2-yl)benzoic acid (CID 69007314) is 3-(3-sulfanylnaphthalen-2-yl)benzoic acid.
What is the SMILES notation for 3-(3-sulfanylnaphthalen-2-yl)benzoic acid?
The canonical SMILES for 3-(3-sulfanylnaphthalen-2-yl)benzoic acid is O=C(O)c1cccc(-c2cc3ccccc3cc2S)c1.
What is the InChIKey of 3-(3-sulfanylnaphthalen-2-yl)benzoic acid?
The InChIKey is OLMFBAKGEKUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2S/c18-17(19)14-7-3-6-13(8-14)15-9-11-4-1-2-5-12(11)10-16(15)20/h1-10,20H,(H,18,19).
What are the key properties of 3-(3-sulfanylnaphthalen-2-yl)benzoic acid?
3-(3-sulfanylnaphthalen-2-yl)benzoic acid has a molecular weight of 280.35 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylnaphthalen-2-yl)benzoic acid is sourced from PubChem (CID 69007314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).