4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid

C12H15BrO5S — CID 55052958

IUPAC4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)CCCCCO)c1
InChIInChI=1S/C12H15BrO5S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)7-3-1-2-6-14/h4-5,8,14H,1-3,6-7H2,(H,15,16)
InChIKeyCGKQLTXAGPSIMI-UHFFFAOYSA-N
MW351.22 g/mol
LogP2.08
Rot. Bonds7

About 4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid

4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid (PubChem CID 55052958) has the molecular formula C12H15BrO5S and a molecular weight of 351.22 g/mol. Its IUPAC name is 4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid
PubChem CID55052958
Molecular FormulaC12H15BrO5S
Molecular Weight351.22 g/mol
Exact Mass349.98
IUPAC Name4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)CCCCCO)c1
InChIInChI=1S/C12H15BrO5S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)7-3-1-2-6-14/h4-5,8,14H,1-3,6-7H2,(H,15,16)
InChIKeyCGKQLTXAGPSIMI-UHFFFAOYSA-N
XLogP2.08
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 52.08
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

4-bromo-3-pent-4-ynylsulfonylbenzoic acid
CID 113374207
3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
CID 62229233
4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103180851
3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
CID 79186797
4-bromo-3-prop-2-ynylsulfonylbenzoic acid
CID 43141055
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid
CID 107704289
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid?
The IUPAC name of 4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid (CID 55052958) is 4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)CCCCCO)c1.
What is the InChIKey of 4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid?
The InChIKey is CGKQLTXAGPSIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)7-3-1-2-6-14/h4-5,8,14H,1-3,6-7H2,(H,15,16).
What are the key properties of 4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid?
4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid has a molecular weight of 351.22 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid is sourced from PubChem (CID 55052958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).