4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid

C14H19BrO4S — CID 107262244

IUPAC4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
SMILESCCCCOCC(O)CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H19BrO4S/c1-2-3-6-19-8-11(16)9-20-13-7-10(15)4-5-12(13)14(17)18/h4-5,7,11,16H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyLEIVFRQSTMXHOY-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.42
Rot. Bonds9

About 4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid

4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid (PubChem CID 107262244) has the molecular formula C14H19BrO4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
PubChem CID107262244
Molecular FormulaC14H19BrO4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
SMILESCCCCOCC(O)CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H19BrO4S/c1-2-3-6-19-8-11(16)9-20-13-7-10(15)4-5-12(13)14(17)18/h4-5,7,11,16H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyLEIVFRQSTMXHOY-UHFFFAOYSA-N
XLogP3.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol
CID 107264134
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
N-[4-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]acetamide
CID 107264071
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid
CID 63929597
(2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid
CID 118101243

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid (CID 107262244) is 4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid is CCCCOCC(O)CSc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid?
The InChIKey is LEIVFRQSTMXHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4S/c1-2-3-6-19-8-11(16)9-20-13-7-10(15)4-5-12(13)14(17)18/h4-5,7,11,16H,2-3,6,8-9H2,1H3,(H,17,18).
What are the key properties of 4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid?
4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid has a molecular weight of 363.27 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid is sourced from PubChem (CID 107262244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).