1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid

C15H22F2O7S — CID 164777696

IUPAC1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC(OCC3CO3)CC2C1
InChIInChI=1S/C15H22F2O7S/c16-15(17,25(19,20)21)8-24-14(18)11-3-9-1-2-12(5-10(9)4-11)22-6-13-7-23-13/h9-13H,1-8H2,(H,19,20,21)
InChIKeyPVWRKNICEYLEIT-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.62
Rot. Bonds7

About 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid (PubChem CID 164777696) has the molecular formula C15H22F2O7S and a molecular weight of 384.40 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid
PubChem CID164777696
Molecular FormulaC15H22F2O7S
Molecular Weight384.40 g/mol
Exact Mass384.11
IUPAC Name1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC(OCC3CO3)CC2C1
InChIInChI=1S/C15H22F2O7S/c16-15(17,25(19,20)21)8-24-14(18)11-3-9-1-2-12(5-10(9)4-11)22-6-13-7-23-13/h9-13H,1-8H2,(H,19,20,21)
InChIKeyPVWRKNICEYLEIT-UHFFFAOYSA-N
XLogP1.62
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.62
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

2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 165071761
2-[3-(oxiran-2-ylmethoxy)cyclopentyl]oxyethanesulfonic acid
CID 165102212
[3-(oxiran-2-ylmethoxy)cyclopentyl] N-(trifluoromethylsulfonyl)sulfamate
CID 167078247
1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 165034443
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
CID 154594511
bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
CID 23434861
1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate
CID 164777595
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 58091873

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid (CID 164777696) is 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC(OCC3CO3)CC2C1.
What is the InChIKey of 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid?
The InChIKey is PVWRKNICEYLEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O7S/c16-15(17,25(19,20)21)8-24-14(18)11-3-9-1-2-12(5-10(9)4-11)22-6-13-7-23-13/h9-13H,1-8H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid has a molecular weight of 384.40 g/mol, XLogP of 1.62, 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-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 164777696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).