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

C18H16F2O7S — CID 58372316

IUPAC1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C18H16F2O7S/c1-10(2)16(21)27-15-7-6-12-8-14(5-4-13(12)9-15)17(22)26-11(3)18(19,20)28(23,24)25/h4-9,11H,1H2,2-3H3,(H,23,24,25)
InChIKeyAZBJNPZWFQDWGC-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.35
Rot. Bonds6

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

1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 58372316) has the molecular formula C18H16F2O7S and a molecular weight of 414.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid
PubChem CID58372316
Molecular FormulaC18H16F2O7S
Molecular Weight414.38 g/mol
Exact Mass414.06
IUPAC Name1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C18H16F2O7S/c1-10(2)16(21)27-15-7-6-12-8-14(5-4-13(12)9-15)17(22)26-11(3)18(19,20)28(23,24)25/h4-9,11H,1H2,2-3H3,(H,23,24,25)
InChIKeyAZBJNPZWFQDWGC-UHFFFAOYSA-N
XLogP3.35
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.35
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-difluoro-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-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid (CID 58372316) is 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid is C=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is AZBJNPZWFQDWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O7S/c1-10(2)16(21)27-15-7-6-12-8-14(5-4-13(12)9-15)17(22)26-11(3)18(19,20)28(23,24)25/h4-9,11H,1H2,2-3H3,(H,23,24,25).
What are the key properties of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 414.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 58372316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).