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

C15H8F6O6S2-2 — CID 158343158

IUPAC2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(C(F)(F)F)c1Cc1c(C(F)(F)F)cccc1S(=O)(=O)[O-]
InChIInChI=1S/C15H10F6O6S2/c16-14(17,18)10-3-1-5-12(28(22,23)24)8(10)7-9-11(15(19,20)21)4-2-6-13(9)29(25,26)27/h1-6H,7H2,(H,22,23,24)(H,25,26,27)/p-2
InChIKeyGRKATRJITRAIQR-UHFFFAOYSA-L
MW462.35 g/mol
LogP3.12
Rot. Bonds4

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

2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate (PubChem CID 158343158) has the molecular formula C15H8F6O6S2-2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate
PubChem CID158343158
Molecular FormulaC15H8F6O6S2-2
Molecular Weight462.35 g/mol
Exact Mass461.97
IUPAC Name2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(C(F)(F)F)c1Cc1c(C(F)(F)F)cccc1S(=O)(=O)[O-]
InChIInChI=1S/C15H10F6O6S2/c16-14(17,18)10-3-1-5-12(28(22,23)24)8(10)7-9-11(15(19,20)21)4-2-6-13(9)29(25,26)27/h1-6H,7H2,(H,22,23,24)(H,25,26,27)/p-2
InChIKeyGRKATRJITRAIQR-UHFFFAOYSA-L
XLogP3.12
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.12
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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Related Compounds

3-[[3-sulfonato-2,6-bis(trifluoromethyl)phenyl]methyl]-2,4-bis(trifluoromethyl)benzenesulfonate
CID 154510843
diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
CID 22593435
2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate
CID 157266168
2-ethyl-6-(trifluoromethyl)benzenesulfonate
CID 152762209
2-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 175046961
2-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67327886
lithium 2-tert-butylbenzenesulfonate
CID 23719371
[2,6-bis(trifluoromethyl)phenyl]methanol
CID 15346431
2,3-bis(trifluoromethyl)benzenesulfonyl chloride
CID 19430547
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride
CID 45274332
[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
CID 87942465

Frequently Asked Questions

What is the IUPAC name of 2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate (CID 158343158) is 2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1cccc(C(F)(F)F)c1Cc1c(C(F)(F)F)cccc1S(=O)(=O)[O-].
What is the InChIKey of 2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate?
The InChIKey is GRKATRJITRAIQR-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H10F6O6S2/c16-14(17,18)10-3-1-5-12(28(22,23)24)8(10)7-9-11(15(19,20)21)4-2-6-13(9)29(25,26)27/h1-6H,7H2,(H,22,23,24)(H,25,26,27)/p-2.
What are the key properties of 2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate?
2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate has a molecular weight of 462.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 158343158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).