2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate

C15H8F6O6S2-2 — CID 154073124

IUPAC2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C15H10F6O6S2/c16-14(17,18)10-1-3-12(28(22,23)24)8(6-10)5-9-7-11(15(19,20)21)2-4-13(9)29(25,26)27/h1-4,6-7H,5H2,(H,22,23,24)(H,25,26,27)/p-2
InChIKeyALALGKBFVCBXKR-UHFFFAOYSA-L
MW462.35 g/mol
LogP3.12
Rot. Bonds4

About 2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate

2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate (PubChem CID 154073124) has the molecular formula C15H8F6O6S2-2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate
PubChem CID154073124
Molecular FormulaC15H8F6O6S2-2
Molecular Weight462.35 g/mol
Exact Mass461.97
IUPAC Name2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C15H10F6O6S2/c16-14(17,18)10-1-3-12(28(22,23)24)8(6-10)5-9-7-11(15(19,20)21)2-4-13(9)29(25,26)27/h1-4,6-7H,5H2,(H,22,23,24)(H,25,26,27)/p-2
InChIKeyALALGKBFVCBXKR-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

2-fluoro-4-(trifluoromethyl)benzenesulfonate
CID 22057394
sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 50998749
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
CID 59623726
2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate
CID 59503128
2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate
CID 102393226
2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate
CID 71431241
2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176179
2-fluoro-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 142108163
2,4-difluoro-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3821577
5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81175070
2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate
CID 158343158

Frequently Asked Questions

What is the IUPAC name of 2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate (CID 154073124) is 2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(C(F)(F)F)cc1Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-].
What is the InChIKey of 2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is ALALGKBFVCBXKR-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H10F6O6S2/c16-14(17,18)10-1-3-12(28(22,23)24)8(6-10)5-9-7-11(15(19,20)21)2-4-13(9)29(25,26)27/h1-4,6-7H,5H2,(H,22,23,24)(H,25,26,27)/p-2.
What are the key properties of 2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate?
2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(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-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 154073124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).