(3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate

C12H12O5S — CID 2291896

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate
SMILESCc1c(C)c2ccc(OS(C)(=O)=O)cc2oc1=O
InChIInChI=1S/C12H12O5S/c1-7-8(2)12(13)16-11-6-9(4-5-10(7)11)17-18(3,14)15/h4-6H,1-3H3
InChIKeyFOFLTCHJLCTGDM-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.75
Rot. Bonds2

About (3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate

(3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate (PubChem CID 2291896) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate
PubChem CID2291896
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate
SMILESCc1c(C)c2ccc(OS(C)(=O)=O)cc2oc1=O
InChIInChI=1S/C12H12O5S/c1-7-8(2)12(13)16-11-6-9(4-5-10(7)11)17-18(3,14)15/h4-6H,1-3H3
InChIKeyFOFLTCHJLCTGDM-UHFFFAOYSA-N
XLogP1.75
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate (CID 2291896) is (3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate is Cc1c(C)c2ccc(OS(C)(=O)=O)cc2oc1=O.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate?
The InChIKey is FOFLTCHJLCTGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c1-7-8(2)12(13)16-11-6-9(4-5-10(7)11)17-18(3,14)15/h4-6H,1-3H3.
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate?
(3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate has a molecular weight of 268.29 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) methanesulfonate is sourced from PubChem (CID 2291896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).