(3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate

C6H12F2O6S2 — CID 19860691

IUPAC(3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)COS(C)(=O)=O
InChIInChI=1S/C6H12F2O6S2/c1-15(9,10)13-4-3-6(7,8)5-14-16(2,11)12/h3-5H2,1-2H3
InChIKeyAKHQVSGMRQJZOJ-UHFFFAOYSA-N
MW282.29 g/mol
LogP-0.04
Rot. Bonds7

About (3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate

(3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate (PubChem CID 19860691) has the molecular formula C6H12F2O6S2 and a molecular weight of 282.29 g/mol. Its IUPAC name is (3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate.

Molecular Properties

Compound Name(3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate
PubChem CID19860691
Molecular FormulaC6H12F2O6S2
Molecular Weight282.29 g/mol
Exact Mass282.00
IUPAC Name(3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)COS(C)(=O)=O
InChIInChI=1S/C6H12F2O6S2/c1-15(9,10)13-4-3-6(7,8)5-14-16(2,11)12/h3-5H2,1-2H3
InChIKeyAKHQVSGMRQJZOJ-UHFFFAOYSA-N
XLogP-0.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
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 (3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate?
The IUPAC name of (3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate (CID 19860691) is (3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate.
What is the SMILES notation for (3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate?
The canonical SMILES for (3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate is CS(=O)(=O)OCCC(F)(F)COS(C)(=O)=O.
What is the InChIKey of (3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate?
The InChIKey is AKHQVSGMRQJZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O6S2/c1-15(9,10)13-4-3-6(7,8)5-14-16(2,11)12/h3-5H2,1-2H3.
What are the key properties of (3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate?
(3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate has a molecular weight of 282.29 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 (3,3-difluoro-4-methylsulfonyloxybutyl) methanesulfonate is sourced from PubChem (CID 19860691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).