1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid

C18H13F5O7S — CID 59222704

IUPAC1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C18H13F5O7S/c1-9(2)14(24)29-13-6-5-10-7-12(4-3-11(10)8-13)15(25)30-16(17(19,20)21)18(22,23)31(26,27)28/h3-8,16H,1H2,2H3,(H,26,27,28)
InChIKeyCBYCVVVZTCQMRY-UHFFFAOYSA-N
MW468.35 g/mol
LogP3.89
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 59222704) has the molecular formula C18H13F5O7S and a molecular weight of 468.35 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid
PubChem CID59222704
Molecular FormulaC18H13F5O7S
Molecular Weight468.35 g/mol
Exact Mass468.03
IUPAC Name1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C18H13F5O7S/c1-9(2)14(24)29-13-6-5-10-7-12(4-3-11(10)8-13)15(25)30-16(17(19,20)21)18(22,23)31(26,27)28/h3-8,16H,1H2,2H3,(H,26,27,28)
InChIKeyCBYCVVVZTCQMRY-UHFFFAOYSA-N
XLogP3.89
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 53.89
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'}

Analyze 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid (CID 59222704) is 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid is C=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is CBYCVVVZTCQMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5O7S/c1-9(2)14(24)29-13-6-5-10-7-12(4-3-11(10)8-13)15(25)30-16(17(19,20)21)18(22,23)31(26,27)28/h3-8,16H,1H2,2H3,(H,26,27,28).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 468.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 59222704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).