1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid

C9H14F2O7S — CID 165023301

IUPAC1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
SMILESCC(OC(=O)CCOCC1CO1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H14F2O7S/c1-6(9(10,11)19(13,14)15)18-8(12)2-3-16-4-7-5-17-7/h6-7H,2-5H2,1H3,(H,13,14,15)
InChIKeyUDHSTSVXTDHHCN-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.20
Rot. Bonds8

About 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid

1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid (PubChem CID 165023301) has the molecular formula C9H14F2O7S and a molecular weight of 304.27 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
PubChem CID165023301
Molecular FormulaC9H14F2O7S
Molecular Weight304.27 g/mol
Exact Mass304.04
IUPAC Name1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
SMILESCC(OC(=O)CCOCC1CO1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H14F2O7S/c1-6(9(10,11)19(13,14)15)18-8(12)2-3-16-4-7-5-17-7/h6-7H,2-5H2,1H3,(H,13,14,15)
InChIKeyUDHSTSVXTDHHCN-UHFFFAOYSA-N
XLogP0.20
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid (CID 165023301) is 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid is CC(OC(=O)CCOCC1CO1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid?
The InChIKey is UDHSTSVXTDHHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O7S/c1-6(9(10,11)19(13,14)15)18-8(12)2-3-16-4-7-5-17-7/h6-7H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid?
1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid has a molecular weight of 304.27 g/mol, XLogP of 0.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid is sourced from PubChem (CID 165023301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).