2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid

C15H14FNO3S — CID 61317624

IUPAC2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid
SMILESNc1ccc(SCCOc2ccccc2C(=O)O)c(F)c1
InChIInChI=1S/C15H14FNO3S/c16-12-9-10(17)5-6-14(12)21-8-7-20-13-4-2-1-3-11(13)15(18)19/h1-6,9H,7-8,17H2,(H,18,19)
InChIKeyVGYKEFZHFKUJLR-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.28
Rot. Bonds6

About 2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid

2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid (PubChem CID 61317624) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid
PubChem CID61317624
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid
SMILESNc1ccc(SCCOc2ccccc2C(=O)O)c(F)c1
InChIInChI=1S/C15H14FNO3S/c16-12-9-10(17)5-6-14(12)21-8-7-20-13-4-2-1-3-11(13)15(18)19/h1-6,9H,7-8,17H2,(H,18,19)
InChIKeyVGYKEFZHFKUJLR-UHFFFAOYSA-N
XLogP3.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2375939
CID 2375939
CID 2764338
CID 2764338
CID 68869827
CID 68869827
CID 69417932
CID 69417932
CID 91396367
CID 91396367
CID 135241682
CID 135241682
CID 141155848
CID 141155848
CID 175103965
CID 175103965
CID 43303410
CID 43303410
CID 43303414
CID 43303414
CID 43303963
CID 43303963
CID 43379957
CID 43379957

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid (CID 61317624) is 2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid is Nc1ccc(SCCOc2ccccc2C(=O)O)c(F)c1.
What is the InChIKey of 2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid?
The InChIKey is VGYKEFZHFKUJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S/c16-12-9-10(17)5-6-14(12)21-8-7-20-13-4-2-1-3-11(13)15(18)19/h1-6,9H,7-8,17H2,(H,18,19).
What are the key properties of 2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid?
2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 61317624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).