(4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate

C5H8F2O5S2 — CID 130439494

IUPAC(4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CS(=O)(=O)CC1(F)F
InChIInChI=1S/C5H8F2O5S2/c1-13(8,9)12-4-2-14(10,11)3-5(4,6)7/h4H,2-3H2,1H3
InChIKeyLPJOUWSHJURIPS-UHFFFAOYSA-N
MW250.24 g/mol
LogP-0.61
Rot. Bonds2

About (4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate

(4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate (PubChem CID 130439494) has the molecular formula C5H8F2O5S2 and a molecular weight of 250.24 g/mol. Its IUPAC name is (4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate.

Molecular Properties

Compound Name(4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate
PubChem CID130439494
Molecular FormulaC5H8F2O5S2
Molecular Weight250.24 g/mol
Exact Mass249.98
IUPAC Name(4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CS(=O)(=O)CC1(F)F
InChIInChI=1S/C5H8F2O5S2/c1-13(8,9)12-4-2-14(10,11)3-5(4,6)7/h4H,2-3H2,1H3
InChIKeyLPJOUWSHJURIPS-UHFFFAOYSA-N
XLogP-0.61
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 5-0.61
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 (4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate?
The IUPAC name of (4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate (CID 130439494) is (4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate.
What is the SMILES notation for (4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate?
The canonical SMILES for (4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate is CS(=O)(=O)OC1CS(=O)(=O)CC1(F)F.
What is the InChIKey of (4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate?
The InChIKey is LPJOUWSHJURIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O5S2/c1-13(8,9)12-4-2-14(10,11)3-5(4,6)7/h4H,2-3H2,1H3.
What are the key properties of (4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate?
(4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate has a molecular weight of 250.24 g/mol, XLogP of -0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-1,1-dioxothiolan-3-yl) methanesulfonate is sourced from PubChem (CID 130439494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).