6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid

C15H20O4S — CID 588041

IUPAC6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid
SMILESCC(C)=CC(CCC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-11(2)10-14(8-9-15(16)17)20(18,19)13-6-4-12(3)5-7-13/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)
InChIKeyGNUJBHSRHSEOAC-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.97
Rot. Bonds6

About 6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid

6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid (PubChem CID 588041) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid.

Molecular Properties

Compound Name6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid
PubChem CID588041
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid
SMILESCC(C)=CC(CCC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-11(2)10-14(8-9-15(16)17)20(18,19)13-6-4-12(3)5-7-13/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)
InChIKeyGNUJBHSRHSEOAC-UHFFFAOYSA-N
XLogP2.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methylphenyl)sulfanyl]acetic acid
CID 59545
(4-Tolylsulphonyl)acetic acid
CID 77538
3-[(3,4-Dimethylphenyl)sulfonyl]propanoic acid
CID 776555
3-((4-Methylphenyl)thio)propionic acid
CID 83694
4-Mesylphenylacetic acid
CID 572345
2-(4-Phenylphenyl)sulfonylacetic acid
CID 515118
3-(Biphenyl-4-sulfonyl)-propionic acid
CID 515130
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
4-[(4-Methylphenyl)sulfanyl]butanoic acid
CID 276889
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid?
The IUPAC name of 6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid (CID 588041) is 6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid.
What is the SMILES notation for 6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid?
The canonical SMILES for 6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid is CC(C)=CC(CCC(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid?
The InChIKey is GNUJBHSRHSEOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-11(2)10-14(8-9-15(16)17)20(18,19)13-6-4-12(3)5-7-13/h4-7,10,14H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid?
6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-methylphenyl)sulfonylhept-5-enoic acid is sourced from PubChem (CID 588041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).