(E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid

C16H20O4S — CID 150155729

IUPAC(E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C/C(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C16H20O4S/c1-21(19,20)14-9-7-13(8-10-14)15(11-16(17)18)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H,17,18)/b15-11+
InChIKeyFGEPIOMPIYVWEB-RVDMUPIBSA-N
MW308.40 g/mol
LogP3.14
Rot. Bonds4

About (E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid

(E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 150155729) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID150155729
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C/C(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C16H20O4S/c1-21(19,20)14-9-7-13(8-10-14)15(11-16(17)18)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H,17,18)/b15-11+
InChIKeyFGEPIOMPIYVWEB-RVDMUPIBSA-N
XLogP3.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid
CID 82288866
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
CID 171148042
(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
CID 82091607
(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
3-cyclohexyl-2-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 67084454
methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 54500614
(E)-3-cyclopentyl-3-(2-methylphenyl)prop-2-enoic acid
CID 82081825
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 70195456
N-(2-aminocycloheptyl)-4-methylsulfonylbenzamide
CID 63258076
2-(azepan-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 81467196

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid (CID 150155729) is (E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid is CS(=O)(=O)c1ccc(/C(=C/C(=O)O)C2CCCCC2)cc1.
What is the InChIKey of (E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is FGEPIOMPIYVWEB-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H20O4S/c1-21(19,20)14-9-7-13(8-10-14)15(11-16(17)18)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H,17,18)/b15-11+.
What are the key properties of (E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
(E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 150155729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).