(3-methyl-4-methylsulfonyloxybutyl) methanesulfonate

C7H16O6S2 — CID 10355246

IUPAC(3-methyl-4-methylsulfonyloxybutyl) methanesulfonate
SMILESCC(CCOS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C7H16O6S2/c1-7(6-13-15(3,10)11)4-5-12-14(2,8)9/h7H,4-6H2,1-3H3
InChIKeyWKRPDGJTXDSBTB-UHFFFAOYSA-N
MW260.33 g/mol
LogP-0.04
Rot. Bonds7

About (3-methyl-4-methylsulfonyloxybutyl) methanesulfonate

(3-methyl-4-methylsulfonyloxybutyl) methanesulfonate (PubChem CID 10355246) has the molecular formula C7H16O6S2 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3-methyl-4-methylsulfonyloxybutyl) methanesulfonate.

Molecular Properties

Compound Name(3-methyl-4-methylsulfonyloxybutyl) methanesulfonate
PubChem CID10355246
Molecular FormulaC7H16O6S2
Molecular Weight260.33 g/mol
Exact Mass260.04
IUPAC Name(3-methyl-4-methylsulfonyloxybutyl) methanesulfonate
SMILESCC(CCOS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C7H16O6S2/c1-7(6-13-15(3,10)11)4-5-12-14(2,8)9/h7H,4-6H2,1-3H3
InChIKeyWKRPDGJTXDSBTB-UHFFFAOYSA-N
XLogP-0.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.04
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-4-methylsulfonyloxybutyl) methanesulfonate?
The IUPAC name of (3-methyl-4-methylsulfonyloxybutyl) methanesulfonate (CID 10355246) is (3-methyl-4-methylsulfonyloxybutyl) methanesulfonate.
What is the SMILES notation for (3-methyl-4-methylsulfonyloxybutyl) methanesulfonate?
The canonical SMILES for (3-methyl-4-methylsulfonyloxybutyl) methanesulfonate is CC(CCOS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of (3-methyl-4-methylsulfonyloxybutyl) methanesulfonate?
The InChIKey is WKRPDGJTXDSBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S2/c1-7(6-13-15(3,10)11)4-5-12-14(2,8)9/h7H,4-6H2,1-3H3.
What are the key properties of (3-methyl-4-methylsulfonyloxybutyl) methanesulfonate?
(3-methyl-4-methylsulfonyloxybutyl) methanesulfonate has a molecular weight of 260.33 g/mol, XLogP of -0.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-methylsulfonyloxybutyl) methanesulfonate is sourced from PubChem (CID 10355246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).