1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate

C25H26O6S — CID 102473262

IUPAC1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
SMILESCc1ccc(S(=O)(=O)C(C(=O)OC/C=C/c2ccccc2)C(=O)OC2=CCCCC2)cc1
InChIInChI=1S/C25H26O6S/c1-19-14-16-22(17-15-19)32(28,29)23(25(27)31-21-12-6-3-7-13-21)24(26)30-18-8-11-20-9-4-2-5-10-20/h2,4-5,8-12,14-17,23H,3,6-7,13,18H2,1H3/b11-8+
InChIKeyDURBNCQWSOJOIQ-DHZHZOJOSA-N
MW454.54 g/mol
LogP4.40
Rot. Bonds8

About 1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate

1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate (PubChem CID 102473262) has the molecular formula C25H26O6S and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate.

Molecular Properties

Compound Name1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
PubChem CID102473262
Molecular FormulaC25H26O6S
Molecular Weight454.54 g/mol
Exact Mass454.15
IUPAC Name1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
SMILESCc1ccc(S(=O)(=O)C(C(=O)OC/C=C/c2ccccc2)C(=O)OC2=CCCCC2)cc1
InChIInChI=1S/C25H26O6S/c1-19-14-16-22(17-15-19)32(28,29)23(25(27)31-21-12-6-3-7-13-21)24(26)30-18-8-11-20-9-4-2-5-10-20/h2,4-5,8-12,14-17,23H,3,6-7,13,18H2,1H3/b11-8+
InChIKeyDURBNCQWSOJOIQ-DHZHZOJOSA-N
XLogP4.40
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
CID 102216505
[(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
CID 101435769
[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680002
(4-methylphenyl)-oxo-(3-phenylprop-2-enoxy)-sulfanylidene-λ6-sulfane
CID 54209699
1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate
CID 101435767
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664651
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
cyclopenten-1-yl 4-methylbenzenesulfonate
CID 54481545
4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
CID 10542631
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate?
The IUPAC name of 1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate (CID 102473262) is 1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate.
What is the SMILES notation for 1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate?
The canonical SMILES for 1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate is Cc1ccc(S(=O)(=O)C(C(=O)OC/C=C/c2ccccc2)C(=O)OC2=CCCCC2)cc1.
What is the InChIKey of 1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate?
The InChIKey is DURBNCQWSOJOIQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H26O6S/c1-19-14-16-22(17-15-19)32(28,29)23(25(27)31-21-12-6-3-7-13-21)24(26)30-18-8-11-20-9-4-2-5-10-20/h2,4-5,8-12,14-17,23H,3,6-7,13,18H2,1H3/b11-8+.
What are the key properties of 1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate?
1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate has a molecular weight of 454.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate is sourced from PubChem (CID 102473262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).