3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol

C8H4F6O6S2 — CID 3079413

IUPAC3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol
SMILESO=S(=O)(c1cc(O)c(O)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C8H4F6O6S2/c9-7(10,11)21(17,18)3-1-4(15)6(16)5(2-3)22(19,20)8(12,13)14/h1-2,15-16H
InChIKeyLLVHQTRLLOAMAQ-UHFFFAOYSA-N
MW374.24 g/mol
LogP1.68
Rot. Bonds2

About 3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol

3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol (PubChem CID 3079413) has the molecular formula C8H4F6O6S2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol
PubChem CID3079413
Molecular FormulaC8H4F6O6S2
Molecular Weight374.24 g/mol
Exact Mass373.94
IUPAC Name3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol
SMILESO=S(=O)(c1cc(O)c(O)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C8H4F6O6S2/c9-7(10,11)21(17,18)3-1-4(15)6(16)5(2-3)22(19,20)8(12,13)14/h1-2,15-16H
InChIKeyLLVHQTRLLOAMAQ-UHFFFAOYSA-N
XLogP1.68
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol?
The IUPAC name of 3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol (CID 3079413) is 3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol.
What is the SMILES notation for 3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol?
The canonical SMILES for 3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol is O=S(=O)(c1cc(O)c(O)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol?
The InChIKey is LLVHQTRLLOAMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O6S2/c9-7(10,11)21(17,18)3-1-4(15)6(16)5(2-3)22(19,20)8(12,13)14/h1-2,15-16H.
What are the key properties of 3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol?
3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol has a molecular weight of 374.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol is sourced from PubChem (CID 3079413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).