2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene

C14H12F3NO2S — CID 69027960

IUPAC2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene
SMILESCc1cc(NS(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO2S/c1-9-8-12(18-21(19)20)6-7-13(9)10-2-4-11(5-3-10)14(15,16)17/h2-8,18H,1H3,(H,19,20)
InChIKeyYNRZNLKWBGKXPC-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.23
Rot. Bonds3

About 2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene

2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 69027960) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene
PubChem CID69027960
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene
SMILESCc1cc(NS(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO2S/c1-9-8-12(18-21(19)20)6-7-13(9)10-2-4-11(5-3-10)14(15,16)17/h2-8,18H,1H3,(H,19,20)
InChIKeyYNRZNLKWBGKXPC-UHFFFAOYSA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene (CID 69027960) is 2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene is Cc1cc(NS(=O)O)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is YNRZNLKWBGKXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-9-8-12(18-21(19)20)6-7-13(9)10-2-4-11(5-3-10)14(15,16)17/h2-8,18H,1H3,(H,19,20).
What are the key properties of 2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene?
2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 315.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(sulfinoamino)-1-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 69027960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).