[3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate

C13H11FNO2S2- — CID 175323977

IUPAC[3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate
SMILESNc1cc(CS(=O)[O-])ccc1Sc1ccccc1F
InChIInChI=1S/C13H12FNO2S2/c14-10-3-1-2-4-12(10)18-13-6-5-9(7-11(13)15)8-19(16)17/h1-7H,8,15H2,(H,16,17)/p-1
InChIKeyTWDVAWQQXQGLOF-UHFFFAOYSA-M
MW296.37 g/mol
LogP2.94
Rot. Bonds4

About [3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate

[3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate (PubChem CID 175323977) has the molecular formula C13H11FNO2S2- and a molecular weight of 296.37 g/mol. Its IUPAC name is [3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate.

Molecular Properties

Compound Name[3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate
PubChem CID175323977
Molecular FormulaC13H11FNO2S2-
Molecular Weight296.37 g/mol
Exact Mass296.02
IUPAC Name[3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate
SMILESNc1cc(CS(=O)[O-])ccc1Sc1ccccc1F
InChIInChI=1S/C13H12FNO2S2/c14-10-3-1-2-4-12(10)18-13-6-5-9(7-11(13)15)8-19(16)17/h1-7H,8,15H2,(H,16,17)/p-1
InChIKeyTWDVAWQQXQGLOF-UHFFFAOYSA-M
XLogP2.94
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate?
The IUPAC name of [3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate (CID 175323977) is [3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate.
What is the SMILES notation for [3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate?
The canonical SMILES for [3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate is Nc1cc(CS(=O)[O-])ccc1Sc1ccccc1F.
What is the InChIKey of [3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate?
The InChIKey is TWDVAWQQXQGLOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12FNO2S2/c14-10-3-1-2-4-12(10)18-13-6-5-9(7-11(13)15)8-19(16)17/h1-7H,8,15H2,(H,16,17)/p-1.
What are the key properties of [3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate?
[3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate has a molecular weight of 296.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate is sourced from PubChem (CID 175323977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).