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

C17H11BrO2S — CID 102823803

IUPAC3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Br)cc(Sc2ccc3ccccc3c2)c1
InChIInChI=1S/C17H11BrO2S/c18-14-7-13(17(19)20)9-16(10-14)21-15-6-5-11-3-1-2-4-12(11)8-15/h1-10H,(H,19,20)
InChIKeyRUNWFQGACLPUTO-UHFFFAOYSA-N
MW359.24 g/mol
LogP5.45
Rot. Bonds3

About 3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid

3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid (PubChem CID 102823803) has the molecular formula C17H11BrO2S and a molecular weight of 359.24 g/mol. Its IUPAC name is 3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid
PubChem CID102823803
Molecular FormulaC17H11BrO2S
Molecular Weight359.24 g/mol
Exact Mass357.97
IUPAC Name3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Br)cc(Sc2ccc3ccccc3c2)c1
InChIInChI=1S/C17H11BrO2S/c18-14-7-13(17(19)20)9-16(10-14)21-15-6-5-11-3-1-2-4-12(11)8-15/h1-10H,(H,19,20)
InChIKeyRUNWFQGACLPUTO-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

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Related Compounds

5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
CID 114896234
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
naphthalene-2-carboxylic acid
CID 175967775
hexacene-2-carboxylic acid
CID 87430666
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
5-chloro-6-naphthalen-2-ylsulfanylpyridine-3-carboxylic acid
CID 43519129
3-bromo-5-phenoxybenzoic acid
CID 102823557
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzoic acid
CID 102823822
3-naphthalen-2-ylsulfanylphthalic acid
CID 18431433

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid?
The IUPAC name of 3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid (CID 102823803) is 3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid?
The canonical SMILES for 3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid is O=C(O)c1cc(Br)cc(Sc2ccc3ccccc3c2)c1.
What is the InChIKey of 3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid?
The InChIKey is RUNWFQGACLPUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO2S/c18-14-7-13(17(19)20)9-16(10-14)21-15-6-5-11-3-1-2-4-12(11)8-15/h1-10H,(H,19,20).
What are the key properties of 3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid?
3-bromo-5-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 3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 102823803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).