1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene

C13H10F3N2O4S2- — CID 162773483

IUPAC1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene
SMILESO=S([O-])Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H11F3N2O4S2/c14-13(15,16)9-2-1-3-11(8-9)18-24(21,22)12-6-4-10(5-7-12)17-23(19)20/h1-8,17-18H,(H,19,20)/p-1
InChIKeyIFROLGZOJIQWFN-UHFFFAOYSA-M
MW379.36 g/mol
LogP2.71
Rot. Bonds5

About 1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene

1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene (PubChem CID 162773483) has the molecular formula C13H10F3N2O4S2- and a molecular weight of 379.36 g/mol. Its IUPAC name is 1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene
PubChem CID162773483
Molecular FormulaC13H10F3N2O4S2-
Molecular Weight379.36 g/mol
Exact Mass379.00
IUPAC Name1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene
SMILESO=S([O-])Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H11F3N2O4S2/c14-13(15,16)9-2-1-3-11(8-9)18-24(21,22)12-6-4-10(5-7-12)17-23(19)20/h1-8,17-18H,(H,19,20)/p-1
InChIKeyIFROLGZOJIQWFN-UHFFFAOYSA-M
XLogP2.71
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
3-[(4-fluorophenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17424474
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3860471
4-phenoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3478087
3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4546210
4-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22774180
1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
CID 49186446
3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanoate
CID 9235026
4-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 99957298
N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 8842839
3-phenyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 1304359
2-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 5203374

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene (CID 162773483) is 1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene is O=S([O-])Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene?
The InChIKey is IFROLGZOJIQWFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11F3N2O4S2/c14-13(15,16)9-2-1-3-11(8-9)18-24(21,22)12-6-4-10(5-7-12)17-23(19)20/h1-8,17-18H,(H,19,20)/p-1.
What are the key properties of 1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene?
1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene has a molecular weight of 379.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 162773483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).