2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid

C11H14FNO3S — CID 63857410

IUPAC2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid
SMILESCOCCCSc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C11H14FNO3S/c1-16-3-2-4-17-10-5-7(11(14)15)9(13)6-8(10)12/h5-6H,2-4,13H2,1H3,(H,14,15)
InChIKeyRMUZDQBRBARXLB-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.23
Rot. Bonds6

About 2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid

2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid (PubChem CID 63857410) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid
PubChem CID63857410
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid
SMILESCOCCCSc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C11H14FNO3S/c1-16-3-2-4-17-10-5-7(11(14)15)9(13)6-8(10)12/h5-6H,2-4,13H2,1H3,(H,14,15)
InChIKeyRMUZDQBRBARXLB-UHFFFAOYSA-N
XLogP2.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.23
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

2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 114234233
2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
CID 63856271
2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 114234187
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666
2-(3-methoxypropylsulfanyl)-4-methylaniline
CID 79142732
1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63856190
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
4-chloro-2-(3-methoxypropylsulfanyl)aniline
CID 79527904
4-amino-3-(3-methoxypropylsulfanyl)-N-methylbenzamide
CID 63856095
1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone
CID 63856295
2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid
CID 62700951

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid (CID 63857410) is 2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid is COCCCSc1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid?
The InChIKey is RMUZDQBRBARXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-16-3-2-4-17-10-5-7(11(14)15)9(13)6-8(10)12/h5-6H,2-4,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid?
2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid has a molecular weight of 259.30 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid is sourced from PubChem (CID 63857410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).