2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene

C14H11F3NO3S- — CID 68858285

IUPAC2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(=O)[O-]
InChIInChI=1S/C14H12F3NO3S/c1-21-13-8-10(4-7-12(13)18-22(19)20)9-2-5-11(6-3-9)14(15,16)17/h2-8,18H,1H3,(H,19,20)/p-1
InChIKeyTUUZUSLPRKJCKK-UHFFFAOYSA-M
MW330.31 g/mol
LogP3.59
Rot. Bonds4

About 2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene

2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 68858285) has the molecular formula C14H11F3NO3S- and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID68858285
Molecular FormulaC14H11F3NO3S-
Molecular Weight330.31 g/mol
Exact Mass330.04
IUPAC Name2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(=O)[O-]
InChIInChI=1S/C14H12F3NO3S/c1-21-13-8-10(4-7-12(13)18-22(19)20)9-2-5-11(6-3-9)14(15,16)17/h2-8,18H,1H3,(H,19,20)/p-1
InChIKeyTUUZUSLPRKJCKK-UHFFFAOYSA-M
XLogP3.59
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene (CID 68858285) is 2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene is COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(=O)[O-].
What is the InChIKey of 2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is TUUZUSLPRKJCKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12F3NO3S/c1-21-13-8-10(4-7-12(13)18-22(19)20)9-2-5-11(6-3-9)14(15,16)17/h2-8,18H,1H3,(H,19,20)/p-1.
What are the key properties of 2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene?
2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 330.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(sulfinatoamino)-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 68858285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).