1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate

C17H12F5O7S- — CID 164777737

IUPAC1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(OCC2CO2)c2ccccc12
InChIInChI=1S/C17H13F5O7S/c18-16(19,20)15(17(21,22)30(24,25)26)29-14(23)12-5-6-13(28-8-9-7-27-9)11-4-2-1-3-10(11)12/h1-6,9,15H,7-8H2,(H,24,25,26)/p-1
InChIKeyVNUYSIGHAYNZCD-UHFFFAOYSA-M
MW455.33 g/mol
LogP2.84
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 164777737) has the molecular formula C17H12F5O7S- and a molecular weight of 455.33 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate
PubChem CID164777737
Molecular FormulaC17H12F5O7S-
Molecular Weight455.33 g/mol
Exact Mass455.02
IUPAC Name1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(OCC2CO2)c2ccccc12
InChIInChI=1S/C17H13F5O7S/c18-16(19,20)15(17(21,22)30(24,25)26)29-14(23)12-5-6-13(28-8-9-7-27-9)11-4-2-1-3-10(11)12/h1-6,9,15H,7-8H2,(H,24,25,26)/p-1
InChIKeyVNUYSIGHAYNZCD-UHFFFAOYSA-M
XLogP2.84
TPSA105.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate (CID 164777737) is 1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(OCC2CO2)c2ccccc12.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate?
The InChIKey is VNUYSIGHAYNZCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13F5O7S/c18-16(19,20)15(17(21,22)30(24,25)26)29-14(23)12-5-6-13(28-8-9-7-27-9)11-4-2-1-3-10(11)12/h1-6,9,15H,7-8H2,(H,24,25,26)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 455.33 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 164777737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).