(3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate

C15H16O5S — CID 121309106

IUPAC(3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(=O)c(C3CCCC3)coc2c1
InChIInChI=1S/C15H16O5S/c1-21(17,18)20-11-6-7-12-14(8-11)19-9-13(15(12)16)10-4-2-3-5-10/h6-10H,2-5H2,1H3
InChIKeyVFUNWJAIHOEGNT-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.79
Rot. Bonds3

About (3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate

(3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate (PubChem CID 121309106) has the molecular formula C15H16O5S and a molecular weight of 308.35 g/mol. Its IUPAC name is (3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate.

Molecular Properties

Compound Name(3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate
PubChem CID121309106
Molecular FormulaC15H16O5S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name(3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(=O)c(C3CCCC3)coc2c1
InChIInChI=1S/C15H16O5S/c1-21(17,18)20-11-6-7-12-14(8-11)19-9-13(15(12)16)10-4-2-3-5-10/h6-10H,2-5H2,1H3
InChIKeyVFUNWJAIHOEGNT-UHFFFAOYSA-N
XLogP2.79
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyclopentyl-4-oxochromen-7-yl) methanesulfonate?
The IUPAC name of (3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate (CID 121309106) is (3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate.
What is the SMILES notation for (3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate?
The canonical SMILES for (3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate is CS(=O)(=O)Oc1ccc2c(=O)c(C3CCCC3)coc2c1.
What is the InChIKey of (3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate?
The InChIKey is VFUNWJAIHOEGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-21(17,18)20-11-6-7-12-14(8-11)19-9-13(15(12)16)10-4-2-3-5-10/h6-10H,2-5H2,1H3.
What are the key properties of (3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate?
(3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate has a molecular weight of 308.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopentyl-4-oxochromen-7-yl) methanesulfonate is sourced from PubChem (CID 121309106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).