3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate

C17H6F12O6S2-2 — CID 154510843

IUPAC3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)c(Cc2c(C(F)(F)F)ccc(S(=O)(=O)[O-])c2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C17H8F12O6S2/c18-14(19,20)8-1-3-10(36(30,31)32)12(16(24,25)26)6(8)5-7-9(15(21,22)23)2-4-11(37(33,34)35)13(7)17(27,28)29/h1-4H,5H2,(H,30,31,32)(H,33,34,35)/p-2
InChIKeyWWNKCTFRHIXYPP-UHFFFAOYSA-L
MW598.34 g/mol
LogP5.16
Rot. Bonds4

About 3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate

3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate (PubChem CID 154510843) has the molecular formula C17H6F12O6S2-2 and a molecular weight of 598.34 g/mol. Its IUPAC name is 3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate
PubChem CID154510843
Molecular FormulaC17H6F12O6S2-2
Molecular Weight598.34 g/mol
Exact Mass597.94
IUPAC Name3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)c(Cc2c(C(F)(F)F)ccc(S(=O)(=O)[O-])c2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C17H8F12O6S2/c18-14(19,20)8-1-3-10(36(30,31)32)12(16(24,25)26)6(8)5-7-9(15(21,22)23)2-4-11(37(33,34)35)13(7)17(27,28)29/h1-4H,5H2,(H,30,31,32)(H,33,34,35)/p-2
InChIKeyWWNKCTFRHIXYPP-UHFFFAOYSA-L
XLogP5.16
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
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 3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of 3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate (CID 154510843) is 3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(C(F)(F)F)c(Cc2c(C(F)(F)F)ccc(S(=O)(=O)[O-])c2C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is WWNKCTFRHIXYPP-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H8F12O6S2/c18-14(19,20)8-1-3-10(36(30,31)32)12(16(24,25)26)6(8)5-7-9(15(21,22)23)2-4-11(37(33,34)35)13(7)17(27,28)29/h1-4H,5H2,(H,30,31,32)(H,33,34,35)/p-2.
What are the key properties of 3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate?
3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 598.34 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 154510843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).