[4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate

C22H26O4S — CID 10475260

IUPAC[4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate
SMILESCC(=O)OC(CCc1ccccc1)C(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26O4S/c1-17(2)16-22(27(24,25)20-12-8-5-9-13-20)21(26-18(3)23)15-14-19-10-6-4-7-11-19/h4-13,16,21-22H,14-15H2,1-3H3
InChIKeyCDWXZSDSIVMCIP-UHFFFAOYSA-N
MW386.51 g/mol
LogP4.36
Rot. Bonds8

About [4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate

[4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate (PubChem CID 10475260) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate
PubChem CID10475260
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name[4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate
SMILESCC(=O)OC(CCc1ccccc1)C(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26O4S/c1-17(2)16-22(27(24,25)20-12-8-5-9-13-20)21(26-18(3)23)15-14-19-10-6-4-7-11-19/h4-13,16,21-22H,14-15H2,1-3H3
InChIKeyCDWXZSDSIVMCIP-UHFFFAOYSA-N
XLogP4.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylsulfanyl-5H-furan-2-one
CID 10199429
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
(Phenylthio)acetic acid, 2-phenylethyl ester
CID 533054
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
CID 154713336
[2-[2-(Acetyloxymethyl)phenyl]sulfonylphenyl]methyl acetate
CID 2802816
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate?
The IUPAC name of [4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate (CID 10475260) is [4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate.
What is the SMILES notation for [4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate?
The canonical SMILES for [4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate is CC(=O)OC(CCc1ccccc1)C(C=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate?
The InChIKey is CDWXZSDSIVMCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4S/c1-17(2)16-22(27(24,25)20-12-8-5-9-13-20)21(26-18(3)23)15-14-19-10-6-4-7-11-19/h4-13,16,21-22H,14-15H2,1-3H3.
What are the key properties of [4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate?
[4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate has a molecular weight of 386.51 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate is sourced from PubChem (CID 10475260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).