7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid

C22H16F6O9S2 — CID 121444736

IUPAC7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(-c2ccc(S(=O)(=O)O)cc2)cc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C22H16F6O9S2/c23-21(24,25)20(30,22(26,27)28)8-9-37-19(29)17-11-13(12-4-6-14(7-5-12)38(31,32)33)10-16-15(17)2-1-3-18(16)39(34,35)36/h1-7,10-11,30H,8-9H2,(H,31,32,33)(H,34,35,36)
InChIKeySTGBHGZXVWUCMY-UHFFFAOYSA-N
MW602.48 g/mol
LogP4.40
Rot. Bonds7

About 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid

7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid (PubChem CID 121444736) has the molecular formula C22H16F6O9S2 and a molecular weight of 602.48 g/mol. Its IUPAC name is 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid
PubChem CID121444736
Molecular FormulaC22H16F6O9S2
Molecular Weight602.48 g/mol
Exact Mass602.01
IUPAC Name7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(-c2ccc(S(=O)(=O)O)cc2)cc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C22H16F6O9S2/c23-21(24,25)20(30,22(26,27)28)8-9-37-19(29)17-11-13(12-4-6-14(7-5-12)38(31,32)33)10-16-15(17)2-1-3-18(16)39(34,35)36/h1-7,10-11,30H,8-9H2,(H,31,32,33)(H,34,35,36)
InChIKeySTGBHGZXVWUCMY-UHFFFAOYSA-N
XLogP4.40
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid?
The IUPAC name of 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid (CID 121444736) is 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid?
The canonical SMILES for 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(-c2ccc(S(=O)(=O)O)cc2)cc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid?
The InChIKey is STGBHGZXVWUCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6O9S2/c23-21(24,25)20(30,22(26,27)28)8-9-37-19(29)17-11-13(12-4-6-14(7-5-12)38(31,32)33)10-16-15(17)2-1-3-18(16)39(34,35)36/h1-7,10-11,30H,8-9H2,(H,31,32,33)(H,34,35,36).
What are the key properties of 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid?
7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid has a molecular weight of 602.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 121444736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).