5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid

C17H14F6O8S2 — CID 58947797

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(OC)c(S(=O)(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C17H14F6O8S2/c1-30-11-5-3-9(7-13(11)32(24,25)26)15(16(18,19)20,17(21,22)23)10-4-6-12(31-2)14(8-10)33(27,28)29/h3-8H,1-2H3,(H,24,25,26)(H,27,28,29)
InChIKeyARZMUWFRZWDMNL-UHFFFAOYSA-N
MW524.41 g/mol
LogP3.61
Rot. Bonds6

About 5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid

5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid (PubChem CID 58947797) has the molecular formula C17H14F6O8S2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid
PubChem CID58947797
Molecular FormulaC17H14F6O8S2
Molecular Weight524.41 g/mol
Exact Mass524.00
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(OC)c(S(=O)(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C17H14F6O8S2/c1-30-11-5-3-9(7-13(11)32(24,25)26)15(16(18,19)20,17(21,22)23)10-4-6-12(31-2)14(8-10)33(27,28)29/h3-8H,1-2H3,(H,24,25,26)(H,27,28,29)
InChIKeyARZMUWFRZWDMNL-UHFFFAOYSA-N
XLogP3.61
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid (CID 58947797) is 5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid is COc1ccc(C(c2ccc(OC)c(S(=O)(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid?
The InChIKey is ARZMUWFRZWDMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O8S2/c1-30-11-5-3-9(7-13(11)32(24,25)26)15(16(18,19)20,17(21,22)23)10-4-6-12(31-2)14(8-10)33(27,28)29/h3-8H,1-2H3,(H,24,25,26)(H,27,28,29).
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid?
5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid has a molecular weight of 524.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 58947797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).