1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid

C6H8F2O7S — CID 121354726

IUPAC1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid
SMILESO=C1OCC(COCC(F)(F)S(=O)(=O)O)O1
InChIInChI=1S/C6H8F2O7S/c7-6(8,16(10,11)12)3-13-1-4-2-14-5(9)15-4/h4H,1-3H2,(H,10,11,12)
InChIKeyKEYNVQWVSXVAHP-UHFFFAOYSA-N
MW262.19 g/mol
LogP0.02
Rot. Bonds5

About 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid

1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid (PubChem CID 121354726) has the molecular formula C6H8F2O7S and a molecular weight of 262.19 g/mol. Its IUPAC name is 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid
PubChem CID121354726
Molecular FormulaC6H8F2O7S
Molecular Weight262.19 g/mol
Exact Mass262.00
IUPAC Name1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid
SMILESO=C1OCC(COCC(F)(F)S(=O)(=O)O)O1
InChIInChI=1S/C6H8F2O7S/c7-6(8,16(10,11)12)3-13-1-4-2-14-5(9)15-4/h4H,1-3H2,(H,10,11,12)
InChIKeyKEYNVQWVSXVAHP-UHFFFAOYSA-N
XLogP0.02
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-dioxolan-2-one
CID 97104260
4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one
CID 122450409
4-[[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]-3,3-bis[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one
CID 154528659
4-(oxiran-2-ylmethoxymethyl)-1,3-dioxolan-2-one
CID 13170397
carbon dioxide;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;bis(4-[[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]-2,2-bis[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]propoxy]methyl]-1,3-dioxolan-2-one)
CID 160740961
4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one
CID 138625430
4-[[1-(hydroxymethyl)cyclopropyl]methoxymethyl]-1,3-dioxolan-2-one
CID 144608908
(4R)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-one
CID 124674242
4-[[1-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]cyclohexyl]methoxymethyl]-1,3-dioxolan-2-one
CID 18702135
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoroacetate
CID 87396873
CID 58831271
CID 58831271
(4S)-4-[3-[hydroxy(methyl)amino]propoxymethyl]-1,3-dioxolan-2-one
CID 163561102

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid (CID 121354726) is 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid is O=C1OCC(COCC(F)(F)S(=O)(=O)O)O1.
What is the InChIKey of 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid?
The InChIKey is KEYNVQWVSXVAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O7S/c7-6(8,16(10,11)12)3-13-1-4-2-14-5(9)15-4/h4H,1-3H2,(H,10,11,12).
What are the key properties of 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid?
1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid has a molecular weight of 262.19 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid is sourced from PubChem (CID 121354726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).