4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide

C13H11F3N2O4S2 — CID 3860167

IUPAC4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O4S2/c14-13(15,16)11-3-1-2-4-12(11)18-24(21,22)10-7-5-9(6-8-10)23(17,19)20/h1-8,18H,(H2,17,19,20)
InChIKeyRRUBVUBKQXKMFE-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.15
Rot. Bonds4

About 4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide

4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide (PubChem CID 3860167) has the molecular formula C13H11F3N2O4S2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide
PubChem CID3860167
Molecular FormulaC13H11F3N2O4S2
Molecular Weight380.37 g/mol
Exact Mass380.01
IUPAC Name4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O4S2/c14-13(15,16)11-3-1-2-4-12(11)18-24(21,22)10-7-5-9(6-8-10)23(17,19)20/h1-8,18H,(H2,17,19,20)
InChIKeyRRUBVUBKQXKMFE-UHFFFAOYSA-N
XLogP2.15
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide (CID 3860167) is 4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide?
The InChIKey is RRUBVUBKQXKMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4S2/c14-13(15,16)11-3-1-2-4-12(11)18-24(21,22)10-7-5-9(6-8-10)23(17,19)20/h1-8,18H,(H2,17,19,20).
What are the key properties of 4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide?
4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide has a molecular weight of 380.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 3860167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).