1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid

C16H18O6S — CID 151445907

IUPAC1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC=CC(C(=O)O)(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C16H18O6S/c1-15(13(17)18)8-3-9-16(10-15,14(19)20)11-4-6-12(7-5-11)23(2,21)22/h3-7,9H,8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPFMCJFONGQQSHG-UHFFFAOYSA-N
MW338.38 g/mol
LogP1.85
Rot. Bonds4

About 1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid

1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 151445907) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID151445907
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC=CC(C(=O)O)(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C16H18O6S/c1-15(13(17)18)8-3-9-16(10-15,14(19)20)11-4-6-12(7-5-11)23(2,21)22/h3-7,9H,8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPFMCJFONGQQSHG-UHFFFAOYSA-N
XLogP1.85
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid (CID 151445907) is 1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid is CC1(C(=O)O)CC=CC(C(=O)O)(c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is PFMCJFONGQQSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6S/c1-15(13(17)18)8-3-9-16(10-15,14(19)20)11-4-6-12(7-5-11)23(2,21)22/h3-7,9H,8,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid?
1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 151445907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).