5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid

C26H18F6O7S — CID 121447824

IUPAC5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2cccc3c(S(=O)(=O)O)cccc23)c2ccc(O)cc12
InChIInChI=1S/C26H18F6O7S/c27-25(28,29)24(35,26(30,31)32)11-12-39-23(34)20-10-9-17(18-8-7-14(33)13-21(18)20)15-3-1-5-19-16(15)4-2-6-22(19)40(36,37)38/h1-10,13,33,35H,11-12H2,(H,36,37,38)
InChIKeyATOLSZQKVPTTSG-UHFFFAOYSA-N
MW588.48 g/mol
LogP6.01
Rot. Bonds6

About 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid

5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid (PubChem CID 121447824) has the molecular formula C26H18F6O7S and a molecular weight of 588.48 g/mol. Its IUPAC name is 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid
PubChem CID121447824
Molecular FormulaC26H18F6O7S
Molecular Weight588.48 g/mol
Exact Mass588.07
IUPAC Name5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2cccc3c(S(=O)(=O)O)cccc23)c2ccc(O)cc12
InChIInChI=1S/C26H18F6O7S/c27-25(28,29)24(35,26(30,31)32)11-12-39-23(34)20-10-9-17(18-8-7-14(33)13-21(18)20)15-3-1-5-19-16(15)4-2-6-22(19)40(36,37)38/h1-10,13,33,35H,11-12H2,(H,36,37,38)
InChIKeyATOLSZQKVPTTSG-UHFFFAOYSA-N
XLogP6.01
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-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 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid?
The IUPAC name of 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid (CID 121447824) is 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid?
The canonical SMILES for 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2cccc3c(S(=O)(=O)O)cccc23)c2ccc(O)cc12.
What is the InChIKey of 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid?
The InChIKey is ATOLSZQKVPTTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6O7S/c27-25(28,29)24(35,26(30,31)32)11-12-39-23(34)20-10-9-17(18-8-7-14(33)13-21(18)20)15-3-1-5-19-16(15)4-2-6-22(19)40(36,37)38/h1-10,13,33,35H,11-12H2,(H,36,37,38).
What are the key properties of 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid?
5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid has a molecular weight of 588.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 121447824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).