amino 5-ethylsulfonyl-2-methoxybenzoate

C10H13NO5S — CID 138682570

IUPACamino 5-ethylsulfonyl-2-methoxybenzoate
SMILESCCS(=O)(=O)c1ccc(OC)c(C(=O)ON)c1
InChIInChI=1S/C10H13NO5S/c1-3-17(13,14)7-4-5-9(15-2)8(6-7)10(12)16-11/h4-6H,3,11H2,1-2H3
InChIKeyYQYWGWXRDOCKSA-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.52
Rot. Bonds4

About amino 5-ethylsulfonyl-2-methoxybenzoate

amino 5-ethylsulfonyl-2-methoxybenzoate (PubChem CID 138682570) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is amino 5-ethylsulfonyl-2-methoxybenzoate.

Molecular Properties

Compound Nameamino 5-ethylsulfonyl-2-methoxybenzoate
PubChem CID138682570
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Nameamino 5-ethylsulfonyl-2-methoxybenzoate
SMILESCCS(=O)(=O)c1ccc(OC)c(C(=O)ON)c1
InChIInChI=1S/C10H13NO5S/c1-3-17(13,14)7-4-5-9(15-2)8(6-7)10(12)16-11/h4-6H,3,11H2,1-2H3
InChIKeyYQYWGWXRDOCKSA-UHFFFAOYSA-N
XLogP0.52
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
methyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]-2-methoxybenzoate
CID 119989908
ethyl 5-amino-2-methoxybenzoate
CID 22180184
[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467931
2-methylpentyl 2-methoxy-5-sulfamoylbenzoate
CID 103286167
3-methoxypropyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65397137
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
N-ethyl-2-methoxy-5-sulfamoylbenzamide
CID 6473438
2-amino-5-ethylsulfonylbenzoic acid
CID 141345275
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65396581

Frequently Asked Questions

What is the IUPAC name of amino 5-ethylsulfonyl-2-methoxybenzoate?
The IUPAC name of amino 5-ethylsulfonyl-2-methoxybenzoate (CID 138682570) is amino 5-ethylsulfonyl-2-methoxybenzoate.
What is the SMILES notation for amino 5-ethylsulfonyl-2-methoxybenzoate?
The canonical SMILES for amino 5-ethylsulfonyl-2-methoxybenzoate is CCS(=O)(=O)c1ccc(OC)c(C(=O)ON)c1.
What is the InChIKey of amino 5-ethylsulfonyl-2-methoxybenzoate?
The InChIKey is YQYWGWXRDOCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-3-17(13,14)7-4-5-9(15-2)8(6-7)10(12)16-11/h4-6H,3,11H2,1-2H3.
What are the key properties of amino 5-ethylsulfonyl-2-methoxybenzoate?
amino 5-ethylsulfonyl-2-methoxybenzoate has a molecular weight of 259.28 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 5-ethylsulfonyl-2-methoxybenzoate is sourced from PubChem (CID 138682570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).