(2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate

C6H10F2O4S2 — CID 59266964

IUPAC(2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate
SMILESCCSC(=O)OCC(F)(F)S(C)(=O)=O
InChIInChI=1S/C6H10F2O4S2/c1-3-13-5(9)12-4-6(7,8)14(2,10)11/h3-4H2,1-2H3
InChIKeyGHQXTWNBYPTVDL-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.51
Rot. Bonds4

About (2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate

(2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate (PubChem CID 59266964) has the molecular formula C6H10F2O4S2 and a molecular weight of 248.27 g/mol. Its IUPAC name is (2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate.

Molecular Properties

Compound Name(2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate
PubChem CID59266964
Molecular FormulaC6H10F2O4S2
Molecular Weight248.27 g/mol
Exact Mass248.00
IUPAC Name(2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate
SMILESCCSC(=O)OCC(F)(F)S(C)(=O)=O
InChIInChI=1S/C6H10F2O4S2/c1-3-13-5(9)12-4-6(7,8)14(2,10)11/h3-4H2,1-2H3
InChIKeyGHQXTWNBYPTVDL-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2,2-difluoro-2-methylsulfonylethyl) 2,2-dimethylpropanoate
CID 143779600
ethylsulfanylcarbonyloxymethylcarbamic acid
CID 173232389
trifluoro(methylsulfonyl)methane
CID 11215049
[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
CID 123275050
ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate
CID 23371995
1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid
CID 129070614
1,1-difluoro-2-pentanoyloxyethanesulfonate
CID 59185150
S-ethyl 3,3,3-trifluoropropanethioate
CID 19101953
propan-2-yl ethylsulfanylformate
CID 130241009
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
S-ethyl carbamothioate
CID 12673087
N-ethyl-2,2-difluoro-2-methylsulfonylethanamine
CID 83108570

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate?
The IUPAC name of (2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate (CID 59266964) is (2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate.
What is the SMILES notation for (2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate?
The canonical SMILES for (2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate is CCSC(=O)OCC(F)(F)S(C)(=O)=O.
What is the InChIKey of (2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate?
The InChIKey is GHQXTWNBYPTVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O4S2/c1-3-13-5(9)12-4-6(7,8)14(2,10)11/h3-4H2,1-2H3.
What are the key properties of (2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate?
(2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate has a molecular weight of 248.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-2-methylsulfonylethyl) ethylsulfanylformate is sourced from PubChem (CID 59266964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).