(3-formyl-2H-chromen-7-yl) methanesulfonate

C11H10O5S — CID 58439077

IUPAC(3-formyl-2H-chromen-7-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)OCC(C=O)=C2
InChIInChI=1S/C11H10O5S/c1-17(13,14)16-10-3-2-9-4-8(6-12)7-15-11(9)5-10/h2-6H,7H2,1H3
InChIKeyRCHNWDXXCQXGLJ-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.00
Rot. Bonds3

About (3-formyl-2H-chromen-7-yl) methanesulfonate

(3-formyl-2H-chromen-7-yl) methanesulfonate (PubChem CID 58439077) has the molecular formula C11H10O5S and a molecular weight of 254.26 g/mol. Its IUPAC name is (3-formyl-2H-chromen-7-yl) methanesulfonate.

Molecular Properties

Compound Name(3-formyl-2H-chromen-7-yl) methanesulfonate
PubChem CID58439077
Molecular FormulaC11H10O5S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC Name(3-formyl-2H-chromen-7-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)OCC(C=O)=C2
InChIInChI=1S/C11H10O5S/c1-17(13,14)16-10-3-2-9-4-8(6-12)7-15-11(9)5-10/h2-6H,7H2,1H3
InChIKeyRCHNWDXXCQXGLJ-UHFFFAOYSA-N
XLogP1.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-formyl-2H-chromen-7-yl) methanesulfonate?
The IUPAC name of (3-formyl-2H-chromen-7-yl) methanesulfonate (CID 58439077) is (3-formyl-2H-chromen-7-yl) methanesulfonate.
What is the SMILES notation for (3-formyl-2H-chromen-7-yl) methanesulfonate?
The canonical SMILES for (3-formyl-2H-chromen-7-yl) methanesulfonate is CS(=O)(=O)Oc1ccc2c(c1)OCC(C=O)=C2.
What is the InChIKey of (3-formyl-2H-chromen-7-yl) methanesulfonate?
The InChIKey is RCHNWDXXCQXGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S/c1-17(13,14)16-10-3-2-9-4-8(6-12)7-15-11(9)5-10/h2-6H,7H2,1H3.
What are the key properties of (3-formyl-2H-chromen-7-yl) methanesulfonate?
(3-formyl-2H-chromen-7-yl) methanesulfonate has a molecular weight of 254.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-2H-chromen-7-yl) methanesulfonate is sourced from PubChem (CID 58439077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).