2-heptylsulfonyl-3-phenylpropanoic acid

C16H24O4S — CID 60793032

IUPAC2-heptylsulfonyl-3-phenylpropanoic acid
SMILESCCCCCCCS(=O)(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24O4S/c1-2-3-4-5-9-12-21(19,20)15(16(17)18)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,17,18)
InChIKeyYWZHKGCBPINENQ-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.07
Rot. Bonds10

About 2-heptylsulfonyl-3-phenylpropanoic acid

2-heptylsulfonyl-3-phenylpropanoic acid (PubChem CID 60793032) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-heptylsulfonyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-heptylsulfonyl-3-phenylpropanoic acid
PubChem CID60793032
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name2-heptylsulfonyl-3-phenylpropanoic acid
SMILESCCCCCCCS(=O)(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24O4S/c1-2-3-4-5-9-12-21(19,20)15(16(17)18)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,17,18)
InChIKeyYWZHKGCBPINENQ-UHFFFAOYSA-N
XLogP3.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.07
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

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
2,2'-Sulfanediylbis(phenylacetic acid)
CID 269264
RU79256
CID 447536
alpha-Sulfophenylacetic acid
CID 413605
4-Mesylphenylacetic acid
CID 572345
3-(2-Carboxy-ethylsulfanyl)-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid
CID 9803418
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
CID 9868007
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
(S)-2-acetylthio-3-phenylpropanoic acid
CID 10176891
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511

Frequently Asked Questions

What is the IUPAC name of 2-heptylsulfonyl-3-phenylpropanoic acid?
The IUPAC name of 2-heptylsulfonyl-3-phenylpropanoic acid (CID 60793032) is 2-heptylsulfonyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-heptylsulfonyl-3-phenylpropanoic acid?
The canonical SMILES for 2-heptylsulfonyl-3-phenylpropanoic acid is CCCCCCCS(=O)(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-heptylsulfonyl-3-phenylpropanoic acid?
The InChIKey is YWZHKGCBPINENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-2-3-4-5-9-12-21(19,20)15(16(17)18)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,17,18).
What are the key properties of 2-heptylsulfonyl-3-phenylpropanoic acid?
2-heptylsulfonyl-3-phenylpropanoic acid has a molecular weight of 312.43 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfonyl-3-phenylpropanoic acid is sourced from PubChem (CID 60793032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).