3-amino-5-ethylsulfonyl-2-methoxybenzoic acid

C10H13NO5S — CID 141307254

IUPAC3-amino-5-ethylsulfonyl-2-methoxybenzoic acid
SMILESCCS(=O)(=O)c1cc(N)c(OC)c(C(=O)O)c1
InChIInChI=1S/C10H13NO5S/c1-3-17(14,15)6-4-7(10(12)13)9(16-2)8(11)5-6/h4-5H,3,11H2,1-2H3,(H,12,13)
InChIKeyIZZLZOFJEBQCLW-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.77
Rot. Bonds4

About 3-amino-5-ethylsulfonyl-2-methoxybenzoic acid

3-amino-5-ethylsulfonyl-2-methoxybenzoic acid (PubChem CID 141307254) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-amino-5-ethylsulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-amino-5-ethylsulfonyl-2-methoxybenzoic acid
PubChem CID141307254
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3-amino-5-ethylsulfonyl-2-methoxybenzoic acid
SMILESCCS(=O)(=O)c1cc(N)c(OC)c(C(=O)O)c1
InChIInChI=1S/C10H13NO5S/c1-3-17(14,15)6-4-7(10(12)13)9(16-2)8(11)5-6/h4-5H,3,11H2,1-2H3,(H,12,13)
InChIKeyIZZLZOFJEBQCLW-UHFFFAOYSA-N
XLogP0.77
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-ethylsulfonylbenzoic acid
CID 141345275
2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid
CID 43316916
5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
CID 43316894
2-methoxy-3-methyl-5-sulfamoylbenzoic acid
CID 70037529
3,5-diamino-2-ethoxybenzoic acid
CID 69167951
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
2,3-dimethoxy-5-(3-methylbut-3-enylsulfonyl)benzoic acid
CID 114472944
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-ethylsulfonyl-2-methoxybenzoic acid?
The IUPAC name of 3-amino-5-ethylsulfonyl-2-methoxybenzoic acid (CID 141307254) is 3-amino-5-ethylsulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 3-amino-5-ethylsulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 3-amino-5-ethylsulfonyl-2-methoxybenzoic acid is CCS(=O)(=O)c1cc(N)c(OC)c(C(=O)O)c1.
What is the InChIKey of 3-amino-5-ethylsulfonyl-2-methoxybenzoic acid?
The InChIKey is IZZLZOFJEBQCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-3-17(14,15)6-4-7(10(12)13)9(16-2)8(11)5-6/h4-5H,3,11H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-5-ethylsulfonyl-2-methoxybenzoic acid?
3-amino-5-ethylsulfonyl-2-methoxybenzoic acid has a molecular weight of 259.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-ethylsulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 141307254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).