2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid

C14H12FNO2S — CID 61320290

IUPAC2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid
SMILESNc1ccc(SC(C(=O)O)c2ccccc2)c(F)c1
InChIInChI=1S/C14H12FNO2S/c15-11-8-10(16)6-7-12(11)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,16H2,(H,17,18)
InChIKeyXLTHBTHGCBTLGJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.33
Rot. Bonds4

About 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid

2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid (PubChem CID 61320290) has the molecular formula C14H12FNO2S and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid
PubChem CID61320290
Molecular FormulaC14H12FNO2S
Molecular Weight277.32 g/mol
Exact Mass277.06
IUPAC Name2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid
SMILESNc1ccc(SC(C(=O)O)c2ccccc2)c(F)c1
InChIInChI=1S/C14H12FNO2S/c15-11-8-10(16)6-7-12(11)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,16H2,(H,17,18)
InChIKeyXLTHBTHGCBTLGJ-UHFFFAOYSA-N
XLogP3.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid (CID 61320290) is 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid is Nc1ccc(SC(C(=O)O)c2ccccc2)c(F)c1.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid?
The InChIKey is XLTHBTHGCBTLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2S/c15-11-8-10(16)6-7-12(11)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,16H2,(H,17,18).
What are the key properties of 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid?
2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid has a molecular weight of 277.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 61320290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).