2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid

C17H19ClO4S — CID 67483510

IUPAC2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid
SMILESC=CS(=O)(=O)c1ccc(C(=CC2CCCCC2)C(=O)O)cc1Cl
InChIInChI=1S/C17H19ClO4S/c1-2-23(21,22)16-9-8-13(11-15(16)18)14(17(19)20)10-12-6-4-3-5-7-12/h2,8-12H,1,3-7H2,(H,19,20)
InChIKeyDINJBEITEFXKNM-UHFFFAOYSA-N
MW354.86 g/mol
LogP4.31
Rot. Bonds5

About 2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid

2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid (PubChem CID 67483510) has the molecular formula C17H19ClO4S and a molecular weight of 354.86 g/mol. Its IUPAC name is 2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid
PubChem CID67483510
Molecular FormulaC17H19ClO4S
Molecular Weight354.86 g/mol
Exact Mass354.07
IUPAC Name2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid
SMILESC=CS(=O)(=O)c1ccc(C(=CC2CCCCC2)C(=O)O)cc1Cl
InChIInChI=1S/C17H19ClO4S/c1-2-23(21,22)16-9-8-13(11-15(16)18)14(17(19)20)10-12-6-4-3-5-7-12/h2,8-12H,1,3-7H2,(H,19,20)
InChIKeyDINJBEITEFXKNM-UHFFFAOYSA-N
XLogP4.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid?
The IUPAC name of 2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid (CID 67483510) is 2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid.
What is the SMILES notation for 2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid?
The canonical SMILES for 2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid is C=CS(=O)(=O)c1ccc(C(=CC2CCCCC2)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid?
The InChIKey is DINJBEITEFXKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO4S/c1-2-23(21,22)16-9-8-13(11-15(16)18)14(17(19)20)10-12-6-4-3-5-7-12/h2,8-12H,1,3-7H2,(H,19,20).
What are the key properties of 2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid?
2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid has a molecular weight of 354.86 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid is sourced from PubChem (CID 67483510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).