[4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate

C22H24O4S — CID 135027406

IUPAC[4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(=C)C)C(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24O4S/c1-16(2)21(26-22(23)17(3)4)20(15-18-11-7-5-8-12-18)27(24,25)19-13-9-6-10-14-19/h5-14,20-21H,1,3,15H2,2,4H3
InChIKeyRHKWXDLXQFCCCB-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.14
Rot. Bonds8

About [4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate

[4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate (PubChem CID 135027406) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
PubChem CID135027406
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Name[4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(=C)C)C(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24O4S/c1-16(2)21(26-22(23)17(3)4)20(15-18-11-7-5-8-12-18)27(24,25)19-13-9-6-10-14-19/h5-14,20-21H,1,3,15H2,2,4H3
InChIKeyRHKWXDLXQFCCCB-UHFFFAOYSA-N
XLogP4.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate (CID 135027406) is [4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C(=C)C)C(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate?
The InChIKey is RHKWXDLXQFCCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4S/c1-16(2)21(26-22(23)17(3)4)20(15-18-11-7-5-8-12-18)27(24,25)19-13-9-6-10-14-19/h5-14,20-21H,1,3,15H2,2,4H3.
What are the key properties of [4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate?
[4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate has a molecular weight of 384.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-2-methyl-5-phenylpent-1-en-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 135027406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).