3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one

C15H18O3S — CID 11832749

IUPAC3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one
SMILESCC1=C(C(C)(C)S(=O)(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C15H18O3S/c1-11-13(9-10-14(11)16)15(2,3)19(17,18)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyMMCAPWVJLIURST-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.92
Rot. Bonds3

About 3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one

3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one (PubChem CID 11832749) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one
PubChem CID11832749
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one
SMILESCC1=C(C(C)(C)S(=O)(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C15H18O3S/c1-11-13(9-10-14(11)16)15(2,3)19(17,18)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyMMCAPWVJLIURST-UHFFFAOYSA-N
XLogP2.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one?
The IUPAC name of 3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one (CID 11832749) is 3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one is CC1=C(C(C)(C)S(=O)(=O)c2ccccc2)CCC1=O.
What is the InChIKey of 3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one?
The InChIKey is MMCAPWVJLIURST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-11-13(9-10-14(11)16)15(2,3)19(17,18)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of 3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one?
3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one has a molecular weight of 278.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)propan-2-yl]-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 11832749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).