2-butylsulfonyl-3H-isoindol-1-one

C12H15NO3S — CID 14494072

IUPAC2-butylsulfonyl-3H-isoindol-1-one
SMILESCCCCS(=O)(=O)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H15NO3S/c1-2-3-8-17(15,16)13-9-10-6-4-5-7-11(10)12(13)14/h4-7H,2-3,8-9H2,1H3
InChIKeyCNADSLGGDWVHSI-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.77
Rot. Bonds4

About 2-butylsulfonyl-3H-isoindol-1-one

2-butylsulfonyl-3H-isoindol-1-one (PubChem CID 14494072) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-butylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-butylsulfonyl-3H-isoindol-1-one
PubChem CID14494072
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-butylsulfonyl-3H-isoindol-1-one
SMILESCCCCS(=O)(=O)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H15NO3S/c1-2-3-8-17(15,16)13-9-10-6-4-5-7-11(10)12(13)14/h4-7H,2-3,8-9H2,1H3
InChIKeyCNADSLGGDWVHSI-UHFFFAOYSA-N
XLogP1.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 2-butylsulfonyl-3H-isoindol-1-one (CID 14494072) is 2-butylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 2-butylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 2-butylsulfonyl-3H-isoindol-1-one is CCCCS(=O)(=O)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-butylsulfonyl-3H-isoindol-1-one?
The InChIKey is CNADSLGGDWVHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-3-8-17(15,16)13-9-10-6-4-5-7-11(10)12(13)14/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-butylsulfonyl-3H-isoindol-1-one?
2-butylsulfonyl-3H-isoindol-1-one has a molecular weight of 253.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 14494072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).