5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene

C26H26O4S — CID 174352406

IUPAC5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene
SMILESCOc1ccc(S(=O)(=O)C2Cc3ccccc3-c3ccc4c(c32)CCCC4)cc1OC
InChIInChI=1S/C26H26O4S/c1-29-23-14-12-19(16-24(23)30-2)31(27,28)25-15-18-8-4-5-9-20(18)22-13-11-17-7-3-6-10-21(17)26(22)25/h4-5,8-9,11-14,16,25H,3,6-7,10,15H2,1-2H3
InChIKeyITKOVEYGMULLAV-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.32
Rot. Bonds4

About 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene

5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene (PubChem CID 174352406) has the molecular formula C26H26O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene
PubChem CID174352406
Molecular FormulaC26H26O4S
Molecular Weight434.56 g/mol
Exact Mass434.16
IUPAC Name5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene
SMILESCOc1ccc(S(=O)(=O)C2Cc3ccccc3-c3ccc4c(c32)CCCC4)cc1OC
InChIInChI=1S/C26H26O4S/c1-29-23-14-12-19(16-24(23)30-2)31(27,28)25-15-18-8-4-5-9-20(18)22-13-11-17-7-3-6-10-21(17)26(22)25/h4-5,8-9,11-14,16,25H,3,6-7,10,15H2,1-2H3
InChIKeyITKOVEYGMULLAV-UHFFFAOYSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene with MolForge

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Related Compounds

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CID 10565565
3,4-dimethoxy-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 9301336
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide
CID 583390
2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one
CID 156787077
(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride
CID 117466523
4-methoxy-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 153201426
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43027644
2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
CID 174525662
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
2-(5-methoxy-2,3-dihydro-1H-inden-4-yl)pyrrolidine
CID 77131665

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene?
The IUPAC name of 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene (CID 174352406) is 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene is COc1ccc(S(=O)(=O)C2Cc3ccccc3-c3ccc4c(c32)CCCC4)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene?
The InChIKey is ITKOVEYGMULLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4S/c1-29-23-14-12-19(16-24(23)30-2)31(27,28)25-15-18-8-4-5-9-20(18)22-13-11-17-7-3-6-10-21(17)26(22)25/h4-5,8-9,11-14,16,25H,3,6-7,10,15H2,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene?
5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene has a molecular weight of 434.56 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene is sourced from PubChem (CID 174352406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).