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

C17H19ClO4S — CID 67483509

IUPAC(E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid
SMILESC=CS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)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)/b14-10+
InChIKeyDINJBEITEFXKNM-GXDHUFHOSA-N
MW354.86 g/mol
LogP4.31
Rot. Bonds5

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

(E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid (PubChem CID 67483509) has the molecular formula C17H19ClO4S and a molecular weight of 354.86 g/mol. Its IUPAC name is (E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid
PubChem CID67483509
Molecular FormulaC17H19ClO4S
Molecular Weight354.86 g/mol
Exact Mass354.07
IUPAC Name(E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid
SMILESC=CS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)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)/b14-10+
InChIKeyDINJBEITEFXKNM-GXDHUFHOSA-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 (E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid?
The IUPAC name of (E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid (CID 67483509) is (E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid.
What is the SMILES notation for (E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid?
The canonical SMILES for (E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid is C=CS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)O)cc1Cl.
What is the InChIKey of (E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid?
The InChIKey is DINJBEITEFXKNM-GXDHUFHOSA-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)/b14-10+.
What are the key properties of (E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid?
(E)-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 (E)-2-(3-chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid is sourced from PubChem (CID 67483509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).