1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid

C7H6F2O5S2 — CID 129070107

IUPAC1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccsc1
InChIInChI=1S/C7H6F2O5S2/c8-7(9,16(11,12)13)4-14-6(10)5-1-2-15-3-5/h1-3H,4H2,(H,11,12,13)
InChIKeyFWIDQCBJAXLVNM-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.39
Rot. Bonds4

About 1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid

1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid (PubChem CID 129070107) has the molecular formula C7H6F2O5S2 and a molecular weight of 272.25 g/mol. Its IUPAC name is 1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
PubChem CID129070107
Molecular FormulaC7H6F2O5S2
Molecular Weight272.25 g/mol
Exact Mass271.96
IUPAC Name1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccsc1
InChIInChI=1S/C7H6F2O5S2/c8-7(9,16(11,12)13)4-14-6(10)5-1-2-15-3-5/h1-3H,4H2,(H,11,12,13)
InChIKeyFWIDQCBJAXLVNM-UHFFFAOYSA-N
XLogP1.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129061901
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate
CID 162508370
1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid
CID 59283736
(4-amino-4-oxobutyl) thiophene-3-carboxylate
CID 71974804
2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 170225303
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118270512
1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid
CID 164728165

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid (CID 129070107) is 1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)c1ccsc1.
What is the InChIKey of 1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid?
The InChIKey is FWIDQCBJAXLVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O5S2/c8-7(9,16(11,12)13)4-14-6(10)5-1-2-15-3-5/h1-3H,4H2,(H,11,12,13).
What are the key properties of 1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid?
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid has a molecular weight of 272.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 129070107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).