3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C18H12F6O7S — CID 126549857

IUPAC3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=CC(=O)Oc1ccc2cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc2c1
InChIInChI=1S/C18H12F6O7S/c1-2-14(25)30-13-6-5-10-7-12(4-3-11(10)8-13)15(26)31-16(17(19,20)21,18(22,23)24)9-32(27,28)29/h2-8H,1,9H2,(H,27,28,29)
InChIKeyVVTNQKDCGSWDLB-UHFFFAOYSA-N
MW486.34 g/mol
LogP3.84
Rot. Bonds6

About 3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 126549857) has the molecular formula C18H12F6O7S and a molecular weight of 486.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID126549857
Molecular FormulaC18H12F6O7S
Molecular Weight486.34 g/mol
Exact Mass486.02
IUPAC Name3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=CC(=O)Oc1ccc2cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc2c1
InChIInChI=1S/C18H12F6O7S/c1-2-14(25)30-13-6-5-10-7-12(4-3-11(10)8-13)15(26)31-16(17(19,20)21,18(22,23)24)9-32(27,28)29/h2-8H,1,9H2,(H,27,28,29)
InChIKeyVVTNQKDCGSWDLB-UHFFFAOYSA-N
XLogP3.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 126549857) is 3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid is C=CC(=O)Oc1ccc2cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc2c1.
What is the InChIKey of 3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is VVTNQKDCGSWDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6O7S/c1-2-14(25)30-13-6-5-10-7-12(4-3-11(10)8-13)15(26)31-16(17(19,20)21,18(22,23)24)9-32(27,28)29/h2-8H,1,9H2,(H,27,28,29).
What are the key properties of 3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 486.34 g/mol, XLogP of 3.84, 6 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-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 126549857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).