3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene

C29H30O4S — CID 11340475

IUPAC3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene
SMILESCOc1cc2c(c(OC)c1S(=O)(=O)c1ccccc1)=CC=C(C)C1=CC(C(C)C)=CC=C(C)C=21
InChIInChI=1S/C29H30O4S/c1-18(2)21-14-12-20(4)27-24(16-21)19(3)13-15-23-25(27)17-26(32-5)29(28(23)33-6)34(30,31)22-10-8-7-9-11-22/h7-18H,1-6H3
InChIKeyJLXVGNGVIOQKEJ-UHFFFAOYSA-N
MW474.62 g/mol
LogP4.90
Rot. Bonds5

About 3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene

3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene (PubChem CID 11340475) has the molecular formula C29H30O4S and a molecular weight of 474.62 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene
PubChem CID11340475
Molecular FormulaC29H30O4S
Molecular Weight474.62 g/mol
Exact Mass474.19
IUPAC Name3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene
SMILESCOc1cc2c(c(OC)c1S(=O)(=O)c1ccccc1)=CC=C(C)C1=CC(C(C)C)=CC=C(C)C=21
InChIInChI=1S/C29H30O4S/c1-18(2)21-14-12-20(4)27-24(16-21)19(3)13-15-23-25(27)17-26(32-5)29(28(23)33-6)34(30,31)22-10-8-7-9-11-22/h7-18H,1-6H3
InChIKeyJLXVGNGVIOQKEJ-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[Bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene
CID 141207432
5-(Benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene
CID 142628605
[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
3-(Benzenesulfonyl)-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,4-diol
CID 12109965
3-(Benzenesulfonyl)-1,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,4-diol
CID 12109966
2-(Benzenesulfonyl)-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-1,3-diol
CID 12109967
2-(Benzenesulfonyl)-1,3-dimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene
CID 12109971
(2R,6R)-2-[1-(benzenesulfonyl)ethyl]-6-ethyl-5-methyl-3,6-dihydro-2H-pyran
CID 15231931
3-(Benzenesulfonyl)-7,8,10,12-tetramethylbenzo[a]heptalene-2,4-diol
CID 15857549
3-(Benzenesulfonyl)-8,10,12-trimethylbenzo[a]heptalene-2,4-diol
CID 85766827
3-(benzenesulfonyl)-2-propyl-6,7,8,8a-tetrahydro-4H-chromene
CID 101805321
15-(Benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887644

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene?
The IUPAC name of 3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene (CID 11340475) is 3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene.
What is the SMILES notation for 3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene?
The canonical SMILES for 3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene is COc1cc2c(c(OC)c1S(=O)(=O)c1ccccc1)=CC=C(C)C1=CC(C(C)C)=CC=C(C)C=21.
What is the InChIKey of 3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene?
The InChIKey is JLXVGNGVIOQKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4S/c1-18(2)21-14-12-20(4)27-24(16-21)19(3)13-15-23-25(27)17-26(32-5)29(28(23)33-6)34(30,31)22-10-8-7-9-11-22/h7-18H,1-6H3.
What are the key properties of 3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene?
3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene has a molecular weight of 474.62 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene is sourced from PubChem (CID 11340475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).