2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C20H21F3O7S — CID 170225365

IUPAC2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C20H21F3O7S/c1-4-19(2,3)18(25)29-15-10-13(9-12-7-5-6-8-14(12)15)17(24)30-16(20(21,22)23)11-31(26,27)28/h5-10,16H,4,11H2,1-3H3,(H,26,27,28)
InChIKeyDGWRNKOMHSOQGQ-UHFFFAOYSA-N
MW462.44 g/mol
LogP4.16
Rot. Bonds7

About 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 170225365) has the molecular formula C20H21F3O7S and a molecular weight of 462.44 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID170225365
Molecular FormulaC20H21F3O7S
Molecular Weight462.44 g/mol
Exact Mass462.10
IUPAC Name2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C20H21F3O7S/c1-4-19(2,3)18(25)29-15-10-13(9-12-7-5-6-8-14(12)15)17(24)30-16(20(21,22)23)11-31(26,27)28/h5-10,16H,4,11H2,1-3H3,(H,26,27,28)
InChIKeyDGWRNKOMHSOQGQ-UHFFFAOYSA-N
XLogP4.16
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-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

Related Compounds

3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid
CID 159037104
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158223405
2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158042636
2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061693
2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 157336379
2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158104279
[3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate
CID 155170791
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 176607340
[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 89379419
3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 158485798

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 170225365) is 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc2ccccc12.
What is the InChIKey of 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is DGWRNKOMHSOQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O7S/c1-4-19(2,3)18(25)29-15-10-13(9-12-7-5-6-8-14(12)15)17(24)30-16(20(21,22)23)11-31(26,27)28/h5-10,16H,4,11H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 462.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylbutanoyloxy)naphthalene-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 170225365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).