1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene

C8H7F3NO3S- — CID 138628485

IUPAC1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene
SMILESO=S([O-])NC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H8F3NO3S/c9-8(10,11)6-3-1-5(2-4-6)7(13)12-16(14)15/h1-4,7,12-13H,(H,14,15)/p-1
InChIKeyYEHGVUJXUTZCIP-UHFFFAOYSA-M
MW254.21 g/mol
LogP1.08
Rot. Bonds3

About 1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene

1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene (PubChem CID 138628485) has the molecular formula C8H7F3NO3S- and a molecular weight of 254.21 g/mol. Its IUPAC name is 1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene
PubChem CID138628485
Molecular FormulaC8H7F3NO3S-
Molecular Weight254.21 g/mol
Exact Mass254.01
IUPAC Name1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene
SMILESO=S([O-])NC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H8F3NO3S/c9-8(10,11)6-3-1-5(2-4-6)7(13)12-16(14)15/h1-4,7,12-13H,(H,14,15)/p-1
InChIKeyYEHGVUJXUTZCIP-UHFFFAOYSA-M
XLogP1.08
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene (CID 138628485) is 1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene is O=S([O-])NC(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene?
The InChIKey is YEHGVUJXUTZCIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8F3NO3S/c9-8(10,11)6-3-1-5(2-4-6)7(13)12-16(14)15/h1-4,7,12-13H,(H,14,15)/p-1.
What are the key properties of 1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene?
1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene has a molecular weight of 254.21 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(sulfinatoamino)methyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 138628485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).