7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one

C22H20O3S — CID 11639175

IUPAC7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one
SMILESCC1C(=O)C(c2ccccc2)=C2CCCC(S(=O)(=O)c3ccccc3)=C21
InChIInChI=1S/C22H20O3S/c1-15-20-18(21(22(15)23)16-9-4-2-5-10-16)13-8-14-19(20)26(24,25)17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3
InChIKeyLGWSYXFXBFMNJJ-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.57
Rot. Bonds3

About 7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one

7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one (PubChem CID 11639175) has the molecular formula C22H20O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one.

Molecular Properties

Compound Name7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one
PubChem CID11639175
Molecular FormulaC22H20O3S
Molecular Weight364.47 g/mol
Exact Mass364.11
IUPAC Name7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one
SMILESCC1C(=O)C(c2ccccc2)=C2CCCC(S(=O)(=O)c3ccccc3)=C21
InChIInChI=1S/C22H20O3S/c1-15-20-18(21(22(15)23)16-9-4-2-5-10-16)13-8-14-19(20)26(24,25)17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3
InChIKeyLGWSYXFXBFMNJJ-UHFFFAOYSA-N
XLogP4.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2,3-diphenylcyclohex-2-en-1-one
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CID 18969719
[(E)-2-[2-(benzenesulfonyl)cyclohexen-1-yl]ethenyl]sulfonylbenzene
CID 10960076
2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
CID 171976153
benzenesulfonylbenzene;1,1'-biphenyl;ethoxyethane
CID 67285974
1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene
CID 14022580
1,3-diphenyl-5,6-dihydro-4H-cyclopenta[c]thiophene 2-oxide
CID 101068620
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CID 91380826

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one?
The IUPAC name of 7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one (CID 11639175) is 7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one.
What is the SMILES notation for 7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one?
The canonical SMILES for 7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one is CC1C(=O)C(c2ccccc2)=C2CCCC(S(=O)(=O)c3ccccc3)=C21.
What is the InChIKey of 7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one?
The InChIKey is LGWSYXFXBFMNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3S/c1-15-20-18(21(22(15)23)16-9-4-2-5-10-16)13-8-14-19(20)26(24,25)17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3.
What are the key properties of 7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one?
7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one has a molecular weight of 364.47 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one is sourced from PubChem (CID 11639175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).