(2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate

C7H10O5S — CID 134868085

IUPAC(2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate
SMILESCC1OC(=O)C=CC1OS(C)(=O)=O
InChIInChI=1S/C7H10O5S/c1-5-6(12-13(2,9)10)3-4-7(8)11-5/h3-6H,1-2H3
InChIKeyRTLCVPWPQIZJSG-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.17
Rot. Bonds2

About (2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate

(2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate (PubChem CID 134868085) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is (2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate.

Molecular Properties

Compound Name(2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate
PubChem CID134868085
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name(2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate
SMILESCC1OC(=O)C=CC1OS(C)(=O)=O
InChIInChI=1S/C7H10O5S/c1-5-6(12-13(2,9)10)3-4-7(8)11-5/h3-6H,1-2H3
InChIKeyRTLCVPWPQIZJSG-UHFFFAOYSA-N
XLogP-0.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.17
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-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate?
The IUPAC name of (2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate (CID 134868085) is (2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate.
What is the SMILES notation for (2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate?
The canonical SMILES for (2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate is CC1OC(=O)C=CC1OS(C)(=O)=O.
What is the InChIKey of (2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate?
The InChIKey is RTLCVPWPQIZJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-5-6(12-13(2,9)10)3-4-7(8)11-5/h3-6H,1-2H3.
What are the key properties of (2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate?
(2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate has a molecular weight of 206.22 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxo-2,3-dihydropyran-3-yl) methanesulfonate is sourced from PubChem (CID 134868085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).