(3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate

C7H14F2O6S2 — CID 129138612

IUPAC(3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)CCOS(C)(=O)=O
InChIInChI=1S/C7H14F2O6S2/c1-16(10,11)14-5-3-7(8,9)4-6-15-17(2,12)13/h3-6H2,1-2H3
InChIKeyYYVAHVUFRLKBLM-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.35
Rot. Bonds8

About (3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate

(3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate (PubChem CID 129138612) has the molecular formula C7H14F2O6S2 and a molecular weight of 296.31 g/mol. Its IUPAC name is (3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate.

Molecular Properties

Compound Name(3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate
PubChem CID129138612
Molecular FormulaC7H14F2O6S2
Molecular Weight296.31 g/mol
Exact Mass296.02
IUPAC Name(3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)CCOS(C)(=O)=O
InChIInChI=1S/C7H14F2O6S2/c1-16(10,11)14-5-3-7(8,9)4-6-15-17(2,12)13/h3-6H2,1-2H3
InChIKeyYYVAHVUFRLKBLM-UHFFFAOYSA-N
XLogP0.35
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.35
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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Related Compounds

5-(Trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
CID 12642206
n-Pentyltriflate
CID 10987782
5,5-Difluorohexyl methanesulfonate
CID 177852196
(2,2,3,3-Tetrafluoro-4-methylsulfonyloxybutyl) methanesulfonate
CID 350628
4,4,5,5,5-Pentafluoropentyl methanesulfonate
CID 12017056
1,5-Bismethanesulfonyloxy-3-trifluoromethylpentane
CID 18968685
1,4-Bis-methanesulfonyloxy-2,2-difluorobutane
CID 19860691
4,4-Difluoropentyl methanesulfonate
CID 86652473
Pentoxy trifluoromethanesulfonate
CID 87191423
Pentyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 90419539
5,5,5-Trifluoropentyl methanesulfonate
CID 92037754
6,6,6-Trifluorohexyl methanesulfonate
CID 139941360

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate?
The IUPAC name of (3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate (CID 129138612) is (3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate.
What is the SMILES notation for (3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate?
The canonical SMILES for (3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate is CS(=O)(=O)OCCC(F)(F)CCOS(C)(=O)=O.
What is the InChIKey of (3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate?
The InChIKey is YYVAHVUFRLKBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2O6S2/c1-16(10,11)14-5-3-7(8,9)4-6-15-17(2,12)13/h3-6H2,1-2H3.
What are the key properties of (3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate?
(3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate has a molecular weight of 296.31 g/mol, XLogP of 0.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-5-methylsulfonyloxypentyl) methanesulfonate is sourced from PubChem (CID 129138612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).