2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid

C14H12FNO2S — CID 12756953

IUPAC2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid
SMILESNc1ccc(Sc2cc(F)ccc2CC(=O)O)cc1
InChIInChI=1S/C14H12FNO2S/c15-10-2-1-9(7-14(17)18)13(8-10)19-12-5-3-11(16)4-6-12/h1-6,8H,7,16H2,(H,17,18)
InChIKeyTVDBSHJALDFJSM-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.19
Rot. Bonds4

About 2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid

2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid (PubChem CID 12756953) has the molecular formula C14H12FNO2S and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid
PubChem CID12756953
Molecular FormulaC14H12FNO2S
Molecular Weight277.32 g/mol
Exact Mass277.06
IUPAC Name2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid
SMILESNc1ccc(Sc2cc(F)ccc2CC(=O)O)cc1
InChIInChI=1S/C14H12FNO2S/c15-10-2-1-9(7-14(17)18)13(8-10)19-12-5-3-11(16)4-6-12/h1-6,8H,7,16H2,(H,17,18)
InChIKeyTVDBSHJALDFJSM-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid (CID 12756953) is 2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid is Nc1ccc(Sc2cc(F)ccc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid?
The InChIKey is TVDBSHJALDFJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2S/c15-10-2-1-9(7-14(17)18)13(8-10)19-12-5-3-11(16)4-6-12/h1-6,8H,7,16H2,(H,17,18).
What are the key properties of 2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid?
2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)sulfanyl-4-fluorophenyl]acetic acid is sourced from PubChem (CID 12756953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).