2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid

C9H10FNO5S — CID 129061793

IUPAC2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
SMILESNc1cc(C(=O)OCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C9H10FNO5S/c10-7-2-1-6(5-8(7)11)9(12)16-3-4-17(13,14)15/h1-2,5H,3-4,11H2,(H,13,14,15)
InChIKeySANVCPPZTOECNS-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.45
Rot. Bonds4

About 2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid

2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid (PubChem CID 129061793) has the molecular formula C9H10FNO5S and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
PubChem CID129061793
Molecular FormulaC9H10FNO5S
Molecular Weight263.25 g/mol
Exact Mass263.03
IUPAC Name2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
SMILESNc1cc(C(=O)OCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C9H10FNO5S/c10-7-2-1-6(5-8(7)11)9(12)16-3-4-17(13,14)15/h1-2,5H,3-4,11H2,(H,13,14,15)
InChIKeySANVCPPZTOECNS-UHFFFAOYSA-N
XLogP0.45
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
propyl 3-amino-4-fluorobenzoate
CID 60834719
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
CID 177111303
2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111171
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
CID 103403556
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728821
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
2-tert-butylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728822
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid?
The IUPAC name of 2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid (CID 129061793) is 2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid is Nc1cc(C(=O)OCCS(=O)(=O)O)ccc1F.
What is the InChIKey of 2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid?
The InChIKey is SANVCPPZTOECNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO5S/c10-7-2-1-6(5-8(7)11)9(12)16-3-4-17(13,14)15/h1-2,5H,3-4,11H2,(H,13,14,15).
What are the key properties of 2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid?
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid has a molecular weight of 263.25 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 129061793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).