3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid

C21H19ClF2O4S — CID 134940310

IUPAC3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid
SMILESO=C(O)CCC1=CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H19ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,9,13H,1,8,10-12H2,(H,25,26)/t21-/m1/s1
InChIKeyAXEJTJPTYPDRGW-OAQYLSRUSA-N
MW440.90 g/mol
LogP5.26
Rot. Bonds6

About 3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid

3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid (PubChem CID 134940310) has the molecular formula C21H19ClF2O4S and a molecular weight of 440.90 g/mol. Its IUPAC name is 3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid
PubChem CID134940310
Molecular FormulaC21H19ClF2O4S
Molecular Weight440.90 g/mol
Exact Mass440.07
IUPAC Name3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid
SMILESO=C(O)CCC1=CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H19ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,9,13H,1,8,10-12H2,(H,25,26)/t21-/m1/s1
InChIKeyAXEJTJPTYPDRGW-OAQYLSRUSA-N
XLogP5.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid?
The IUPAC name of 3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid (CID 134940310) is 3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid.
What is the SMILES notation for 3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid?
The canonical SMILES for 3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid is O=C(O)CCC1=CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid?
The InChIKey is AXEJTJPTYPDRGW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,9,13H,1,8,10-12H2,(H,25,26)/t21-/m1/s1.
What are the key properties of 3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid?
3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid has a molecular weight of 440.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid is sourced from PubChem (CID 134940310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).