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

C26H18F6O6S — CID 121447823

IUPAC5-[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)c2ccccc12
InChIInChI=1S/C26H18F6O6S/c27-25(28,29)24(34,26(30,31)32)13-14-38-23(33)21-12-11-19(15-5-1-2-6-18(15)21)16-7-3-9-20-17(16)8-4-10-22(20)39(35,36)37/h1-12,34H,13-14H2,(H,35,36,37)
InChIKeyCQRBOKRURZLTDA-UHFFFAOYSA-N
MW572.48 g/mol
LogP6.31
Rot. Bonds6

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

5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid (PubChem CID 121447823) has the molecular formula C26H18F6O6S and a molecular weight of 572.48 g/mol. Its IUPAC name is 5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid
PubChem CID121447823
Molecular FormulaC26H18F6O6S
Molecular Weight572.48 g/mol
Exact Mass572.07
IUPAC Name5-[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)c2ccccc12
InChIInChI=1S/C26H18F6O6S/c27-25(28,29)24(34,26(30,31)32)13-14-38-23(33)21-12-11-19(15-5-1-2-6-18(15)21)16-7-3-9-20-17(16)8-4-10-22(20)39(35,36)37/h1-12,34H,13-14H2,(H,35,36,37)
InChIKeyCQRBOKRURZLTDA-UHFFFAOYSA-N
XLogP6.31
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.48
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid?
The IUPAC name of 5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid (CID 121447823) is 5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid?
The canonical SMILES for 5-[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)c2ccccc12.
What is the InChIKey of 5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid?
The InChIKey is CQRBOKRURZLTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6O6S/c27-25(28,29)24(34,26(30,31)32)13-14-38-23(33)21-12-11-19(15-5-1-2-6-18(15)21)16-7-3-9-20-17(16)8-4-10-22(20)39(35,36)37/h1-12,34H,13-14H2,(H,35,36,37).
What are the key properties of 5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid?
5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid has a molecular weight of 572.48 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 121447823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).