1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene

C13H10F3NO3S2 — CID 69476468

IUPAC1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene
SMILESO=S(O)Nc1ccc(-c2ccc(S(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C13H10F3NO3S2/c14-13(15,16)21(18)12-7-3-10(4-8-12)9-1-5-11(6-2-9)17-22(19)20/h1-8,17H,(H,19,20)
InChIKeyLOOCFVAGLZRTMX-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.53
Rot. Bonds4

About 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene

1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene (PubChem CID 69476468) has the molecular formula C13H10F3NO3S2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene.

Molecular Properties

Compound Name1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene
PubChem CID69476468
Molecular FormulaC13H10F3NO3S2
Molecular Weight349.36 g/mol
Exact Mass349.01
IUPAC Name1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene
SMILESO=S(O)Nc1ccc(-c2ccc(S(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C13H10F3NO3S2/c14-13(15,16)21(18)12-7-3-10(4-8-12)9-1-5-11(6-2-9)17-22(19)20/h1-8,17H,(H,19,20)
InChIKeyLOOCFVAGLZRTMX-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene?
The IUPAC name of 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene (CID 69476468) is 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene.
What is the SMILES notation for 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene?
The canonical SMILES for 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene is O=S(O)Nc1ccc(-c2ccc(S(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene?
The InChIKey is LOOCFVAGLZRTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S2/c14-13(15,16)21(18)12-7-3-10(4-8-12)9-1-5-11(6-2-9)17-22(19)20/h1-8,17H,(H,19,20).
What are the key properties of 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene?
1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene has a molecular weight of 349.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfinoamino)-4-[4-(trifluoromethylsulfinyl)phenyl]benzene is sourced from PubChem (CID 69476468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).