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

C16H12F6O10S2 — CID 121444703

IUPAC3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2cc(O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C16H12F6O10S2/c17-15(18,19)14(25,16(20,21)22)1-2-32-13(24)7-3-9-10(11(4-7)33(26,27)28)5-8(23)6-12(9)34(29,30)31/h3-6,23,25H,1-2H2,(H,26,27,28)(H,29,30,31)
InChIKeyLAMSIOBHEFYFIX-UHFFFAOYSA-N
MW542.38 g/mol
LogP2.44
Rot. Bonds6

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

3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid (PubChem CID 121444703) has the molecular formula C16H12F6O10S2 and a molecular weight of 542.38 g/mol. Its IUPAC name is 3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid
PubChem CID121444703
Molecular FormulaC16H12F6O10S2
Molecular Weight542.38 g/mol
Exact Mass541.98
IUPAC Name3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2cc(O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C16H12F6O10S2/c17-15(18,19)14(25,16(20,21)22)1-2-32-13(24)7-3-9-10(11(4-7)33(26,27)28)5-8(23)6-12(9)34(29,30)31/h3-6,23,25H,1-2H2,(H,26,27,28)(H,29,30,31)
InChIKeyLAMSIOBHEFYFIX-UHFFFAOYSA-N
XLogP2.44
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.38
LogP ≤ 52.44
H-Bond Donors ≤ 54
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 3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid?
The IUPAC name of 3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid (CID 121444703) is 3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2cc(O)cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid?
The InChIKey is LAMSIOBHEFYFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O10S2/c17-15(18,19)14(25,16(20,21)22)1-2-32-13(24)7-3-9-10(11(4-7)33(26,27)28)5-8(23)6-12(9)34(29,30)31/h3-6,23,25H,1-2H2,(H,26,27,28)(H,29,30,31).
What are the key properties of 3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid?
3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid has a molecular weight of 542.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 121444703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).