2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one

C16H14O3S — CID 156787077

IUPAC2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one
SMILESCc1cccc(S(=O)(=O)C2Cc3ccccc3C2=O)c1
InChIInChI=1S/C16H14O3S/c1-11-5-4-7-13(9-11)20(18,19)15-10-12-6-2-3-8-14(12)16(15)17/h2-9,15H,10H2,1H3
InChIKeyKKPYCVQJZCYEDI-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.58
Rot. Bonds2

About 2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one

2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one (PubChem CID 156787077) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one
PubChem CID156787077
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one
SMILESCc1cccc(S(=O)(=O)C2Cc3ccccc3C2=O)c1
InChIInChI=1S/C16H14O3S/c1-11-5-4-7-13(9-11)20(18,19)15-10-12-6-2-3-8-14(12)16(15)17/h2-9,15H,10H2,1H3
InChIKeyKKPYCVQJZCYEDI-UHFFFAOYSA-N
XLogP2.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one?
The IUPAC name of 2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one (CID 156787077) is 2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one is Cc1cccc(S(=O)(=O)C2Cc3ccccc3C2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one?
The InChIKey is KKPYCVQJZCYEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-11-5-4-7-13(9-11)20(18,19)15-10-12-6-2-3-8-14(12)16(15)17/h2-9,15H,10H2,1H3.
What are the key properties of 2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one?
2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one has a molecular weight of 286.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 156787077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).