1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene

C27H30O6S3 — CID 11398689

IUPAC1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene
SMILESC=CC(CCS(=O)(=O)c1ccc(C)cc1)(CCS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30O6S3/c1-4-27(36(32,33)26-8-6-5-7-9-26,18-20-34(28,29)24-14-10-22(2)11-15-24)19-21-35(30,31)25-16-12-23(3)13-17-25/h4-17H,1,18-21H2,2-3H3
InChIKeyKZJHXYKUSNEKIQ-UHFFFAOYSA-N
MW546.73 g/mol
LogP4.73
Rot. Bonds11

About 1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene

1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene (PubChem CID 11398689) has the molecular formula C27H30O6S3 and a molecular weight of 546.73 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene
PubChem CID11398689
Molecular FormulaC27H30O6S3
Molecular Weight546.73 g/mol
Exact Mass546.12
IUPAC Name1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene
SMILESC=CC(CCS(=O)(=O)c1ccc(C)cc1)(CCS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30O6S3/c1-4-27(36(32,33)26-8-6-5-7-9-26,18-20-34(28,29)24-14-10-22(2)11-15-24)19-21-35(30,31)25-16-12-23(3)13-17-25/h4-17H,1,18-21H2,2-3H3
InChIKeyKZJHXYKUSNEKIQ-UHFFFAOYSA-N
XLogP4.73
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.73
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzenesulfonyl)-2-benzylbut-3-enyl]benzene
CID 71382071
1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane
CID 158891776
1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
CID 158844988
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol
CID 159982191
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene
CID 22216449

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene (CID 11398689) is 1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene is C=CC(CCS(=O)(=O)c1ccc(C)cc1)(CCS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene?
The InChIKey is KZJHXYKUSNEKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6S3/c1-4-27(36(32,33)26-8-6-5-7-9-26,18-20-34(28,29)24-14-10-22(2)11-15-24)19-21-35(30,31)25-16-12-23(3)13-17-25/h4-17H,1,18-21H2,2-3H3.
What are the key properties of 1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene?
1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene has a molecular weight of 546.73 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 11398689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).