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

C22H15F6O9S2- — CID 140782589

IUPAC7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate
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)/p-1
InChIKeySTGBHGZXVWUCMY-UHFFFAOYSA-M
MW601.48 g/mol
LogP4.06
Rot. Bonds7

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

7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate (PubChem CID 140782589) has the molecular formula C22H15F6O9S2- and a molecular weight of 601.48 g/mol. Its IUPAC name is 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate.

Molecular Properties

Compound Name7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate
PubChem CID140782589
Molecular FormulaC22H15F6O9S2-
Molecular Weight601.48 g/mol
Exact Mass601.01
IUPAC Name7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate
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)/p-1
InChIKeySTGBHGZXVWUCMY-UHFFFAOYSA-M
XLogP4.06
TPSA158.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-sulfonate?
The IUPAC name of 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate (CID 140782589) is 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate.
What is the SMILES notation for 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate?
The canonical SMILES for 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate 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-sulfonate?
The InChIKey is STGBHGZXVWUCMY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate?
7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate has a molecular weight of 601.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-sulfonate is sourced from PubChem (CID 140782589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).