2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid

C17H17BrO2S — CID 114332962

IUPAC2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCCCc2ccccc2)ccc1Br
InChIInChI=1S/C17H17BrO2S/c18-16-10-9-14(12-15(16)17(19)20)21-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,19,20)
InChIKeyRJVHJDNMNHUPKM-UHFFFAOYSA-N
MW365.29 g/mol
LogP5.26
Rot. Bonds7

About 2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid

2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid (PubChem CID 114332962) has the molecular formula C17H17BrO2S and a molecular weight of 365.29 g/mol. Its IUPAC name is 2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
PubChem CID114332962
Molecular FormulaC17H17BrO2S
Molecular Weight365.29 g/mol
Exact Mass364.01
IUPAC Name2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCCCc2ccccc2)ccc1Br
InChIInChI=1S/C17H17BrO2S/c18-16-10-9-14(12-15(16)17(19)20)21-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,19,20)
InChIKeyRJVHJDNMNHUPKM-UHFFFAOYSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.29
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid (CID 114332962) is 2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid is O=C(O)c1cc(SCCCCc2ccccc2)ccc1Br.
What is the InChIKey of 2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid?
The InChIKey is RJVHJDNMNHUPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2S/c18-16-10-9-14(12-15(16)17(19)20)21-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,19,20).
What are the key properties of 2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid?
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid has a molecular weight of 365.29 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid is sourced from PubChem (CID 114332962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).