(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate

C9H12O6S2 — CID 89353250

IUPAC(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
SMILESCc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O
InChIInChI=1S/C9H12O6S2/c1-7-5-4-6-8(14-16(2,10)11)9(7)15-17(3,12)13/h4-6H,1-3H3
InChIKeyMHQMAOAYLVBUGK-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.67
Rot. Bonds4

About (3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate

(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate (PubChem CID 89353250) has the molecular formula C9H12O6S2 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
PubChem CID89353250
Molecular FormulaC9H12O6S2
Molecular Weight280.32 g/mol
Exact Mass280.01
IUPAC Name(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
SMILESCc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O
InChIInChI=1S/C9H12O6S2/c1-7-5-4-6-8(14-16(2,10)11)9(7)15-17(3,12)13/h4-6H,1-3H3
InChIKeyMHQMAOAYLVBUGK-UHFFFAOYSA-N
XLogP0.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-2-methylsulfonyloxyphenyl) methanesulfonate?
The IUPAC name of (3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate (CID 89353250) is (3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate.
What is the SMILES notation for (3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate?
The canonical SMILES for (3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate is Cc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O.
What is the InChIKey of (3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate?
The InChIKey is MHQMAOAYLVBUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S2/c1-7-5-4-6-8(14-16(2,10)11)9(7)15-17(3,12)13/h4-6H,1-3H3.
What are the key properties of (3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate?
(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate has a molecular weight of 280.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate is sourced from PubChem (CID 89353250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).