(3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate

C11H12O4S — CID 87732132

IUPAC(3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C11H12O4S/c1-16(13,14)15-7-8-2-3-9-4-5-11(12)10(9)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyIXSBKOAQUWLUFP-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.29
Rot. Bonds3

About (3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate

(3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate (PubChem CID 87732132) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is (3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate
PubChem CID87732132
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name(3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C11H12O4S/c1-16(13,14)15-7-8-2-3-9-4-5-11(12)10(9)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyIXSBKOAQUWLUFP-UHFFFAOYSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate?
The IUPAC name of (3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate (CID 87732132) is (3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate.
What is the SMILES notation for (3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate?
The canonical SMILES for (3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc2c(c1)C(=O)CC2.
What is the InChIKey of (3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate?
The InChIKey is IXSBKOAQUWLUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-16(13,14)15-7-8-2-3-9-4-5-11(12)10(9)6-8/h2-3,6H,4-5,7H2,1H3.
What are the key properties of (3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate?
(3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate has a molecular weight of 240.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate is sourced from PubChem (CID 87732132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).