3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate

C14H11FNO2S- — CID 3476853

IUPAC3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate
SMILESNc1cc(C(=O)[O-])ccc1SCc1ccccc1F
InChIInChI=1S/C14H12FNO2S/c15-11-4-2-1-3-10(11)8-19-13-6-5-9(14(17)18)7-12(13)16/h1-7H,8,16H2,(H,17,18)/p-1
InChIKeyZSNSTMPMMZDZKC-UHFFFAOYSA-M
MW276.31 g/mol
LogP2.06
Rot. Bonds4

About 3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate

3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate (PubChem CID 3476853) has the molecular formula C14H11FNO2S- and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate
PubChem CID3476853
Molecular FormulaC14H11FNO2S-
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate
SMILESNc1cc(C(=O)[O-])ccc1SCc1ccccc1F
InChIInChI=1S/C14H12FNO2S/c15-11-4-2-1-3-10(11)8-19-13-6-5-9(14(17)18)7-12(13)16/h1-7H,8,16H2,(H,17,18)/p-1
InChIKeyZSNSTMPMMZDZKC-UHFFFAOYSA-M
XLogP2.06
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate
CID 5233214
4-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
CID 107459185
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
2-(2-amino-4-methylphenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 43302482
4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
CID 5154041
5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
CID 64767853
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide
CID 130412217
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate?
The IUPAC name of 3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate (CID 3476853) is 3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for 3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate?
The canonical SMILES for 3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate is Nc1cc(C(=O)[O-])ccc1SCc1ccccc1F.
What is the InChIKey of 3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate?
The InChIKey is ZSNSTMPMMZDZKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12FNO2S/c15-11-4-2-1-3-10(11)8-19-13-6-5-9(14(17)18)7-12(13)16/h1-7H,8,16H2,(H,17,18)/p-1.
What are the key properties of 3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate?
3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate has a molecular weight of 276.31 g/mol, XLogP of 2.06, 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)methylsulfanyl]benzoate is sourced from PubChem (CID 3476853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).