3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid

C34H24F12O12S2 — CID 139379793

IUPAC3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2ccc(OC(CCOC(=O)c3cc(-c4ccccc4)cc(S(=O)(=O)O)c3)(C(F)(F)F)C(F)(F)F)cc2c1
InChIInChI=1S/C34H24F12O12S2/c35-31(36,37)29(49,32(38,39)40)8-10-56-28(48)22-13-20-14-23(6-7-25(20)26(17-22)60(53,54)55)58-30(33(41,42)43,34(44,45)46)9-11-57-27(47)21-12-19(18-4-2-1-3-5-18)15-24(16-21)59(50,51)52/h1-7,12-17,49H,8-11H2,(H,50,51,52)(H,53,54,55)
InChIKeyCMQRIQXGGMJLKP-UHFFFAOYSA-N
MW916.66 g/mol
LogP7.89
Rot. Bonds13

About 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid

3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid (PubChem CID 139379793) has the molecular formula C34H24F12O12S2 and a molecular weight of 916.66 g/mol. Its IUPAC name is 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid
PubChem CID139379793
Molecular FormulaC34H24F12O12S2
Molecular Weight916.66 g/mol
Exact Mass916.05
IUPAC Name3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2ccc(OC(CCOC(=O)c3cc(-c4ccccc4)cc(S(=O)(=O)O)c3)(C(F)(F)F)C(F)(F)F)cc2c1
InChIInChI=1S/C34H24F12O12S2/c35-31(36,37)29(49,32(38,39)40)8-10-56-28(48)22-13-20-14-23(6-7-25(20)26(17-22)60(53,54)55)58-30(33(41,42)43,34(44,45)46)9-11-57-27(47)21-12-19(18-4-2-1-3-5-18)15-24(16-21)59(50,51)52/h1-7,12-17,49H,8-11H2,(H,50,51,52)(H,53,54,55)
InChIKeyCMQRIQXGGMJLKP-UHFFFAOYSA-N
XLogP7.89
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.66
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid?
The IUPAC name of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid (CID 139379793) is 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid?
The canonical SMILES for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2ccc(OC(CCOC(=O)c3cc(-c4ccccc4)cc(S(=O)(=O)O)c3)(C(F)(F)F)C(F)(F)F)cc2c1.
What is the InChIKey of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid?
The InChIKey is CMQRIQXGGMJLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F12O12S2/c35-31(36,37)29(49,32(38,39)40)8-10-56-28(48)22-13-20-14-23(6-7-25(20)26(17-22)60(53,54)55)58-30(33(41,42)43,34(44,45)46)9-11-57-27(47)21-12-19(18-4-2-1-3-5-18)15-24(16-21)59(50,51)52/h1-7,12-17,49H,8-11H2,(H,50,51,52)(H,53,54,55).
What are the key properties of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid?
3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid has a molecular weight of 916.66 g/mol, XLogP of 7.89, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 139379793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).