methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate

C22H21ClF2O4S — CID 59016468

IUPACmethyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClF2O4S/c1-29-21(26)9-2-15-10-12-22(13-11-15,19-14-17(24)5-8-20(19)25)30(27,28)18-6-3-16(23)4-7-18/h2-9,14-15H,10-13H2,1H3/b9-2+
InChIKeyUGXMMRUQBYJPEP-XNWCZRBMSA-N
MW454.92 g/mol
LogP5.21
Rot. Bonds5

About methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate

methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate (PubChem CID 59016468) has the molecular formula C22H21ClF2O4S and a molecular weight of 454.92 g/mol. Its IUPAC name is methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate
PubChem CID59016468
Molecular FormulaC22H21ClF2O4S
Molecular Weight454.92 g/mol
Exact Mass454.08
IUPAC Namemethyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClF2O4S/c1-29-21(26)9-2-15-10-12-22(13-11-15,19-14-17(24)5-8-20(19)25)30(27,28)18-6-3-16(23)4-7-18/h2-9,14-15H,10-13H2,1H3/b9-2+
InChIKeyUGXMMRUQBYJPEP-XNWCZRBMSA-N
XLogP5.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate (CID 59016468) is methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate is COC(=O)/C=C/C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate?
The InChIKey is UGXMMRUQBYJPEP-XNWCZRBMSA-N. The full InChI is InChI=1S/C22H21ClF2O4S/c1-29-21(26)9-2-15-10-12-22(13-11-15,19-14-17(24)5-8-20(19)25)30(27,28)18-6-3-16(23)4-7-18/h2-9,14-15H,10-13H2,1H3/b9-2+.
What are the key properties of methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate?
methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate has a molecular weight of 454.92 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 59016468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).