[3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate

C28H30O7S — CID 102243696

IUPAC[3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(OS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C28H30O7S/c1-18-6-12-22(13-7-18)36(29,30)35-24-15-14-23(19-8-10-21(31-2)11-9-19)27(24)20-16-25(32-3)28(34-5)26(17-20)33-4/h6-13,16-17,24H,14-15H2,1-5H3
InChIKeyKOUJBSZWISLVSQ-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.51
Rot. Bonds9

About [3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate

[3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate (PubChem CID 102243696) has the molecular formula C28H30O7S and a molecular weight of 510.61 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate
PubChem CID102243696
Molecular FormulaC28H30O7S
Molecular Weight510.61 g/mol
Exact Mass510.17
IUPAC Name[3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(OS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C28H30O7S/c1-18-6-12-22(13-7-18)36(29,30)35-24-15-14-23(19-8-10-21(31-2)11-9-19)27(24)20-16-25(32-3)28(34-5)26(17-20)33-4/h6-13,16-17,24H,14-15H2,1-5H3
InChIKeyKOUJBSZWISLVSQ-UHFFFAOYSA-N
XLogP5.51
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide
CID 57114259
5-hydroxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one
CID 10451790
[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate
CID 54481886
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914169
11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
CID 132529606
(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
CID 72756933
N-[5-hydroxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-ylidene]acetamide
CID 142912931
3-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine
CID 126672991
4-(4-methoxyphenyl)sulfonyl-1-[4-(4-methylphenyl)phenyl]sulfonylpiperidine
CID 90592085

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate (CID 102243696) is [3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate is COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(OS(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate?
The InChIKey is KOUJBSZWISLVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O7S/c1-18-6-12-22(13-7-18)36(29,30)35-24-15-14-23(19-8-10-21(31-2)11-9-19)27(24)20-16-25(32-3)28(34-5)26(17-20)33-4/h6-13,16-17,24H,14-15H2,1-5H3.
What are the key properties of [3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate?
[3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate has a molecular weight of 510.61 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102243696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).