4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid

C15H18BrNO3S — CID 106713654

IUPAC4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
SMILESCC(C)(C#N)CCCCS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H18BrNO3S/c1-15(2,10-17)7-3-4-8-21(20)13-9-11(16)5-6-12(13)14(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyPUQCPDACELBOFR-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.97
Rot. Bonds7

About 4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid

4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid (PubChem CID 106713654) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
PubChem CID106713654
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
SMILESCC(C)(C#N)CCCCS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H18BrNO3S/c1-15(2,10-17)7-3-4-8-21(20)13-9-11(16)5-6-12(13)14(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyPUQCPDACELBOFR-UHFFFAOYSA-N
XLogP3.97
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 115382501
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4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
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4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid
CID 115382489
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013347
2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile
CID 65263243
5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile
CID 65262989
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
CID 115382490
4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid
CID 106705691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid?
The IUPAC name of 4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid (CID 106713654) is 4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid?
The canonical SMILES for 4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid is CC(C)(C#N)CCCCS(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid?
The InChIKey is PUQCPDACELBOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-15(2,10-17)7-3-4-8-21(20)13-9-11(16)5-6-12(13)14(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid?
4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid has a molecular weight of 372.28 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid is sourced from PubChem (CID 106713654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).