(2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate

C12H14O5S — CID 21257006

IUPAC(2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate
SMILESCC1(C)Oc2ccc(OS(C)(=O)=O)cc2CC1=O
InChIInChI=1S/C12H14O5S/c1-12(2)11(13)7-8-6-9(17-18(3,14)15)4-5-10(8)16-12/h4-6H,7H2,1-3H3
InChIKeyWUHVHGGGJLXKHA-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.31
Rot. Bonds2

About (2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate

(2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate (PubChem CID 21257006) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is (2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate
PubChem CID21257006
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name(2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate
SMILESCC1(C)Oc2ccc(OS(C)(=O)=O)cc2CC1=O
InChIInChI=1S/C12H14O5S/c1-12(2)11(13)7-8-6-9(17-18(3,14)15)4-5-10(8)16-12/h4-6H,7H2,1-3H3
InChIKeyWUHVHGGGJLXKHA-UHFFFAOYSA-N
XLogP1.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.31
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 (2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate?
The IUPAC name of (2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate (CID 21257006) is (2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate.
What is the SMILES notation for (2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate?
The canonical SMILES for (2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate is CC1(C)Oc2ccc(OS(C)(=O)=O)cc2CC1=O.
What is the InChIKey of (2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate?
The InChIKey is WUHVHGGGJLXKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-12(2)11(13)7-8-6-9(17-18(3,14)15)4-5-10(8)16-12/h4-6H,7H2,1-3H3.
What are the key properties of (2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate?
(2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate has a molecular weight of 270.31 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate is sourced from PubChem (CID 21257006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).