5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate

C26H17F6O7S- — CID 140782593

IUPAC5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2cccc3c(S(=O)(=O)[O-])cccc23)c2ccc(O)cc12
InChIInChI=1S/C26H18F6O7S/c27-25(28,29)24(35,26(30,31)32)11-12-39-23(34)20-10-9-17(18-8-7-14(33)13-21(18)20)15-3-1-5-19-16(15)4-2-6-22(19)40(36,37)38/h1-10,13,33,35H,11-12H2,(H,36,37,38)/p-1
InChIKeyATOLSZQKVPTTSG-UHFFFAOYSA-M
MW587.47 g/mol
LogP5.67
Rot. Bonds6

About 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate

5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate (PubChem CID 140782593) has the molecular formula C26H17F6O7S- and a molecular weight of 587.47 g/mol. Its IUPAC name is 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate.

Molecular Properties

Compound Name5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate
PubChem CID140782593
Molecular FormulaC26H17F6O7S-
Molecular Weight587.47 g/mol
Exact Mass587.06
IUPAC Name5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2cccc3c(S(=O)(=O)[O-])cccc23)c2ccc(O)cc12
InChIInChI=1S/C26H18F6O7S/c27-25(28,29)24(35,26(30,31)32)11-12-39-23(34)20-10-9-17(18-8-7-14(33)13-21(18)20)15-3-1-5-19-16(15)4-2-6-22(19)40(36,37)38/h1-10,13,33,35H,11-12H2,(H,36,37,38)/p-1
InChIKeyATOLSZQKVPTTSG-UHFFFAOYSA-M
XLogP5.67
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.47
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
Methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
CID 10862986
4-[1-Hydroxy-7-(4-trifluoromethyl-benzyloxycarbonyl)-naphthalen-2-ylmethyl]-benzoic acid
CID 69914176
4-[[1,3-Dihydroxy-7-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]naphthalen-2-yl]methyl]benzoic acid
CID 69915305
2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 90962546
3-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
CID 121444691
3-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid
CID 121444694
5-Cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid
CID 121444702
3-Hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid
CID 121444703
6-Hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
CID 121444720
8-(4,4,4-Trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid
CID 121444722
10-Hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid
CID 121444724

Frequently Asked Questions

What is the IUPAC name of 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate?
The IUPAC name of 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate (CID 140782593) is 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate.
What is the SMILES notation for 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate?
The canonical SMILES for 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2cccc3c(S(=O)(=O)[O-])cccc23)c2ccc(O)cc12.
What is the InChIKey of 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate?
The InChIKey is ATOLSZQKVPTTSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H18F6O7S/c27-25(28,29)24(35,26(30,31)32)11-12-39-23(34)20-10-9-17(18-8-7-14(33)13-21(18)20)15-3-1-5-19-16(15)4-2-6-22(19)40(36,37)38/h1-10,13,33,35H,11-12H2,(H,36,37,38)/p-1.
What are the key properties of 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate?
5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate has a molecular weight of 587.47 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-hydroxy-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalen-1-yl]naphthalene-1-sulfonate is sourced from PubChem (CID 140782593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).