1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid

C13H14F2O7S — CID 165008616

IUPAC1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)c1ccc(OCC2CO2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H14F2O7S/c1-8(13(14,15)23(17,18)19)22-12(16)9-2-4-10(5-3-9)20-6-11-7-21-11/h2-5,8,11H,6-7H2,1H3,(H,17,18,19)
InChIKeyBKAAVMVVWMQUPP-UHFFFAOYSA-N
MW352.31 g/mol
LogP1.49
Rot. Bonds7

About 1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid (PubChem CID 165008616) has the molecular formula C13H14F2O7S and a molecular weight of 352.31 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
PubChem CID165008616
Molecular FormulaC13H14F2O7S
Molecular Weight352.31 g/mol
Exact Mass352.04
IUPAC Name1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)c1ccc(OCC2CO2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H14F2O7S/c1-8(13(14,15)23(17,18)19)22-12(16)9-2-4-10(5-3-9)20-6-11-7-21-11/h2-5,8,11H,6-7H2,1H3,(H,17,18,19)
InChIKeyBKAAVMVVWMQUPP-UHFFFAOYSA-N
XLogP1.49
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
[6-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59318800
1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
CID 165023301
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
CID 20607537
1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 165034443
2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495905
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167078259

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid (CID 165008616) is 1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid is CC(OC(=O)c1ccc(OCC2CO2)cc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid?
The InChIKey is BKAAVMVVWMQUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O7S/c1-8(13(14,15)23(17,18)19)22-12(16)9-2-4-10(5-3-9)20-6-11-7-21-11/h2-5,8,11H,6-7H2,1H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 352.31 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 165008616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).