1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene

C22H28O6S — CID 53428027

IUPAC1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
SMILESCOc1c(C)c(CC=C(C)CS(=O)(=O)c2ccccc2)c(OC)c(OC)c1OC
InChIInChI=1S/C22H28O6S/c1-15(14-29(23,24)17-10-8-7-9-11-17)12-13-18-16(2)19(25-3)21(27-5)22(28-6)20(18)26-4/h7-12H,13-14H2,1-6H3
InChIKeyTVWDMEPMXPWDAP-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.99
Rot. Bonds9

About 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene

1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene (PubChem CID 53428027) has the molecular formula C22H28O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
PubChem CID53428027
Molecular FormulaC22H28O6S
Molecular Weight420.53 g/mol
Exact Mass420.16
IUPAC Name1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
SMILESCOc1c(C)c(CC=C(C)CS(=O)(=O)c2ccccc2)c(OC)c(OC)c1OC
InChIInChI=1S/C22H28O6S/c1-15(14-29(23,24)17-10-8-7-9-11-17)12-13-18-16(2)19(25-3)21(27-5)22(28-6)20(18)26-4/h7-12H,13-14H2,1-6H3
InChIKeyTVWDMEPMXPWDAP-UHFFFAOYSA-N
XLogP3.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
CID 14852324
[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene
CID 13198641
[(E)-3-bromo-2-methylprop-2-enyl]sulfonylbenzene
CID 11637643
tert-butyl-[(Z)-5-methyl-7-(2,3,4,5-tetramethoxy-6-methylphenyl)hept-5-enoxy]-diphenylsilane
CID 124629299
4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal
CID 86141034
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
CID 171422851
(E)-7-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-5-methylhept-5-en-1-ol
CID 5469370
1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-methoxybenzene
CID 73028468
1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene
CID 15950632
(E)-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-ene-2,3-diol
CID 70594960
dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate
CID 4095019

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene?
The IUPAC name of 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene (CID 53428027) is 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene?
The canonical SMILES for 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene is COc1c(C)c(CC=C(C)CS(=O)(=O)c2ccccc2)c(OC)c(OC)c1OC.
What is the InChIKey of 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene?
The InChIKey is TVWDMEPMXPWDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6S/c1-15(14-29(23,24)17-10-8-7-9-11-17)12-13-18-16(2)19(25-3)21(27-5)22(28-6)20(18)26-4/h7-12H,13-14H2,1-6H3.
What are the key properties of 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene?
1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene has a molecular weight of 420.53 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene is sourced from PubChem (CID 53428027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).