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

C27H20F6O6S — CID 121447821

IUPAC5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(Cc2cccc3c(S(=O)(=O)O)cccc23)c2ccccc12
InChIInChI=1S/C27H20F6O6S/c28-26(29,30)25(35,27(31,32)33)13-14-39-24(34)22-12-11-17(18-6-1-2-7-20(18)22)15-16-5-3-9-21-19(16)8-4-10-23(21)40(36,37)38/h1-12,35H,13-15H2,(H,36,37,38)
InChIKeyCOLFMFNRMVEEGF-UHFFFAOYSA-N
MW586.51 g/mol
LogP6.23
Rot. Bonds7

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

5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid (PubChem CID 121447821) has the molecular formula C27H20F6O6S and a molecular weight of 586.51 g/mol. Its IUPAC name is 5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid
PubChem CID121447821
Molecular FormulaC27H20F6O6S
Molecular Weight586.51 g/mol
Exact Mass586.09
IUPAC Name5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(Cc2cccc3c(S(=O)(=O)O)cccc23)c2ccccc12
InChIInChI=1S/C27H20F6O6S/c28-26(29,30)25(35,27(31,32)33)13-14-39-24(34)22-12-11-17(18-6-1-2-7-20(18)22)15-16-5-3-9-21-19(16)8-4-10-23(21)40(36,37)38/h1-12,35H,13-15H2,(H,36,37,38)
InChIKeyCOLFMFNRMVEEGF-UHFFFAOYSA-N
XLogP6.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 56.23
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]methyl]naphthalene-1-sulfonic acid?
The IUPAC name of 5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid (CID 121447821) is 5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(Cc2cccc3c(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]methyl]naphthalene-1-sulfonic acid?
The InChIKey is COLFMFNRMVEEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6O6S/c28-26(29,30)25(35,27(31,32)33)13-14-39-24(34)22-12-11-17(18-6-1-2-7-20(18)22)15-16-5-3-9-21-19(16)8-4-10-23(21)40(36,37)38/h1-12,35H,13-15H2,(H,36,37,38).
What are the key properties of 5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid?
5-[[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]methyl]naphthalene-1-sulfonic acid has a molecular weight of 586.51 g/mol, XLogP of 6.23, 7 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]methyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 121447821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).