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

C10H15F3O7S — CID 165080654

IUPAC3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)(OC(=O)CCOCC1CO1)C(F)(F)F
InChIInChI=1S/C10H15F3O7S/c1-9(10(11,12)13,6-21(15,16)17)20-8(14)2-3-18-4-7-5-19-7/h7H,2-6H2,1H3,(H,15,16,17)
InChIKeyFVOQKFWOEMSNKC-UHFFFAOYSA-N
MW336.28 g/mol
LogP0.54
Rot. Bonds8

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

3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid (PubChem CID 165080654) has the molecular formula C10H15F3O7S and a molecular weight of 336.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
PubChem CID165080654
Molecular FormulaC10H15F3O7S
Molecular Weight336.28 g/mol
Exact Mass336.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)(OC(=O)CCOCC1CO1)C(F)(F)F
InChIInChI=1S/C10H15F3O7S/c1-9(10(11,12)13,6-21(15,16)17)20-8(14)2-3-18-4-7-5-19-7/h7H,2-6H2,1H3,(H,15,16,17)
InChIKeyFVOQKFWOEMSNKC-UHFFFAOYSA-N
XLogP0.54
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 50.54
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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Related Compounds

1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
CID 165023301
3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167077952
3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid
CID 158236420
oxiran-2-ylmethyl 3-(oxiran-2-ylmethoxy)propanoate
CID 6454894
1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid
CID 164777532
2-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 164777576
2-methyl-6-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)hexanamide
CID 167083292
2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate
CID 122573053
1,1,1,2,2,3,3-heptafluorobutane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 175116625
3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167078212
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 90384181

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid (CID 165080654) is 3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid is CC(CS(=O)(=O)O)(OC(=O)CCOCC1CO1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid?
The InChIKey is FVOQKFWOEMSNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O7S/c1-9(10(11,12)13,6-21(15,16)17)20-8(14)2-3-18-4-7-5-19-7/h7H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid?
3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid has a molecular weight of 336.28 g/mol, XLogP of 0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid is sourced from PubChem (CID 165080654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).