5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid

C17H11BrO2S — CID 114896234

IUPAC5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Br)ccc1Sc1ccc2ccccc2c1
InChIInChI=1S/C17H11BrO2S/c18-13-6-8-16(15(10-13)17(19)20)21-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,19,20)
InChIKeyDHUBPNJDUXPOKK-UHFFFAOYSA-N
MW359.24 g/mol
LogP5.45
Rot. Bonds3

About 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid

5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid (PubChem CID 114896234) has the molecular formula C17H11BrO2S and a molecular weight of 359.24 g/mol. Its IUPAC name is 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
PubChem CID114896234
Molecular FormulaC17H11BrO2S
Molecular Weight359.24 g/mol
Exact Mass357.97
IUPAC Name5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Br)ccc1Sc1ccc2ccccc2c1
InChIInChI=1S/C17H11BrO2S/c18-13-6-8-16(15(10-13)17(19)20)21-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,19,20)
InChIKeyDHUBPNJDUXPOKK-UHFFFAOYSA-N
XLogP5.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.24
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 114896229
3-naphthalen-2-ylsulfanylphthalic acid
CID 18431433
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid
CID 114896212
2-(4-bromophenyl)sulfanyl-5-fluorobenzoic acid
CID 63675209
3-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114289004
3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid
CID 102823803
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
3-amino-2-naphthalen-2-ylsulfanylbenzoic acid
CID 115935940
(5-bromo-2-chlorophenyl)-naphthalen-2-ylmethanone
CID 114970356
2-bromonaphthalene
CID 50940586

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid?
The IUPAC name of 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid (CID 114896234) is 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid?
The canonical SMILES for 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid is O=C(O)c1cc(Br)ccc1Sc1ccc2ccccc2c1.
What is the InChIKey of 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid?
The InChIKey is DHUBPNJDUXPOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO2S/c18-13-6-8-16(15(10-13)17(19)20)21-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,19,20).
What are the key properties of 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid?
5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid has a molecular weight of 359.24 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 114896234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).