4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene

C7H9FN2O2S — CID 69117152

IUPAC4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene
SMILESNc1ccc(CNS(=O)O)c(F)c1
InChIInChI=1S/C7H9FN2O2S/c8-7-3-6(9)2-1-5(7)4-10-13(11)12/h1-3,10H,4,9H2,(H,11,12)
InChIKeyQQQAGPOHXUTERJ-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.63
Rot. Bonds3

About 4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene

4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene (PubChem CID 69117152) has the molecular formula C7H9FN2O2S and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene.

Molecular Properties

Compound Name4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene
PubChem CID69117152
Molecular FormulaC7H9FN2O2S
Molecular Weight204.23 g/mol
Exact Mass204.04
IUPAC Name4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene
SMILESNc1ccc(CNS(=O)O)c(F)c1
InChIInChI=1S/C7H9FN2O2S/c8-7-3-6(9)2-1-5(7)4-10-13(11)12/h1-3,10H,4,9H2,(H,11,12)
InChIKeyQQQAGPOHXUTERJ-UHFFFAOYSA-N
XLogP0.63
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene?
The IUPAC name of 4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene (CID 69117152) is 4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene.
What is the SMILES notation for 4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene?
The canonical SMILES for 4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene is Nc1ccc(CNS(=O)O)c(F)c1.
What is the InChIKey of 4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene?
The InChIKey is QQQAGPOHXUTERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2S/c8-7-3-6(9)2-1-5(7)4-10-13(11)12/h1-3,10H,4,9H2,(H,11,12).
What are the key properties of 4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene?
4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene has a molecular weight of 204.23 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene is sourced from PubChem (CID 69117152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).