1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene

C7H8FN2O2S- — CID 69098891

IUPAC1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene
SMILESNCc1ccc(NS(=O)[O-])cc1F
InChIInChI=1S/C7H9FN2O2S/c8-7-3-6(10-13(11)12)2-1-5(7)4-9/h1-3,10H,4,9H2,(H,11,12)/p-1
InChIKeySIEGHXSPXKCOCG-UHFFFAOYSA-M
MW203.22 g/mol
LogP0.49
Rot. Bonds3

About 1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene

1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene (PubChem CID 69098891) has the molecular formula C7H8FN2O2S- and a molecular weight of 203.22 g/mol. Its IUPAC name is 1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene
PubChem CID69098891
Molecular FormulaC7H8FN2O2S-
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene
SMILESNCc1ccc(NS(=O)[O-])cc1F
InChIInChI=1S/C7H9FN2O2S/c8-7-3-6(10-13(11)12)2-1-5(7)4-9/h1-3,10H,4,9H2,(H,11,12)/p-1
InChIKeySIEGHXSPXKCOCG-UHFFFAOYSA-M
XLogP0.49
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.49
H-Bond Donors ≤ 52
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 1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene?
The IUPAC name of 1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene (CID 69098891) is 1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene.
What is the SMILES notation for 1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene?
The canonical SMILES for 1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene is NCc1ccc(NS(=O)[O-])cc1F.
What is the InChIKey of 1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene?
The InChIKey is SIEGHXSPXKCOCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9FN2O2S/c8-7-3-6(10-13(11)12)2-1-5(7)4-9/h1-3,10H,4,9H2,(H,11,12)/p-1.
What are the key properties of 1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene?
1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene has a molecular weight of 203.22 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene is sourced from PubChem (CID 69098891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).