1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid

C15H12F2O6S — CID 164777509

IUPAC1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc2cc(C3CO3)ccc2c1
InChIInChI=1S/C15H12F2O6S/c16-15(17,24(19,20)21)8-23-14(18)12-4-2-9-5-11(13-7-22-13)3-1-10(9)6-12/h1-6,13H,7-8H2,(H,19,20,21)
InChIKeyBNGPPSVGMJTJRE-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.55
Rot. Bonds5

About 1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid (PubChem CID 164777509) has the molecular formula C15H12F2O6S and a molecular weight of 358.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid
PubChem CID164777509
Molecular FormulaC15H12F2O6S
Molecular Weight358.32 g/mol
Exact Mass358.03
IUPAC Name1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc2cc(C3CO3)ccc2c1
InChIInChI=1S/C15H12F2O6S/c16-15(17,24(19,20)21)8-23-14(18)12-4-2-9-5-11(13-7-22-13)3-1-10(9)6-12/h1-6,13H,7-8H2,(H,19,20,21)
InChIKeyBNGPPSVGMJTJRE-UHFFFAOYSA-N
XLogP2.55
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014
1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid
CID 59283736
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129070107
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid
CID 164728165
2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488229
4-[(2S)-oxiran-2-yl]benzoic acid
CID 86313476
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid
CID 170402074
2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488231
2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 166044239

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid (CID 164777509) is 1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)c1ccc2cc(C3CO3)ccc2c1.
What is the InChIKey of 1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid?
The InChIKey is BNGPPSVGMJTJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O6S/c16-15(17,24(19,20)21)8-23-14(18)12-4-2-9-5-11(13-7-22-13)3-1-10(9)6-12/h1-6,13H,7-8H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid has a molecular weight of 358.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 164777509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).