ethyl 4-hydroxy-3-(methanesulfonamido)benzoate

C10H13NO5S — CID 18982707

IUPACethyl 4-hydroxy-3-(methanesulfonamido)benzoate
SMILESCCOC(=O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C10H13NO5S/c1-3-16-10(13)7-4-5-9(12)8(6-7)11-17(2,14)15/h4-6,11-12H,3H2,1-2H3
InChIKeyTWABQTJWGRZTSF-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.94
Rot. Bonds4

About ethyl 4-hydroxy-3-(methanesulfonamido)benzoate

ethyl 4-hydroxy-3-(methanesulfonamido)benzoate (PubChem CID 18982707) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-(methanesulfonamido)benzoate
PubChem CID18982707
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Nameethyl 4-hydroxy-3-(methanesulfonamido)benzoate
SMILESCCOC(=O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C10H13NO5S/c1-3-16-10(13)7-4-5-9(12)8(6-7)11-17(2,14)15/h4-6,11-12H,3H2,1-2H3
InChIKeyTWABQTJWGRZTSF-UHFFFAOYSA-N
XLogP0.94
TPSA92.70 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 ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-aminoacetyl)-2-hydroxyphenyl]methanesulfonamide;hydrochloride
CID 159632042
ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate
CID 70358894
ethyl 3-(hydrazinylmethylideneamino)-4-(methanesulfonamido)benzoate;hydrochloride
CID 19977508
3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid
CID 107264892
methyl 3-(ethoxycarbonylamino)-4-hydroxybenzoate
CID 139715315
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 5-(methanesulfonamido)-2-methylbenzoate
CID 59066715
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-(methanesulfonamido)benzoate?
The IUPAC name of ethyl 4-hydroxy-3-(methanesulfonamido)benzoate (CID 18982707) is ethyl 4-hydroxy-3-(methanesulfonamido)benzoate.
What is the SMILES notation for ethyl 4-hydroxy-3-(methanesulfonamido)benzoate?
The canonical SMILES for ethyl 4-hydroxy-3-(methanesulfonamido)benzoate is CCOC(=O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of ethyl 4-hydroxy-3-(methanesulfonamido)benzoate?
The InChIKey is TWABQTJWGRZTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-3-16-10(13)7-4-5-9(12)8(6-7)11-17(2,14)15/h4-6,11-12H,3H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-3-(methanesulfonamido)benzoate?
ethyl 4-hydroxy-3-(methanesulfonamido)benzoate has a molecular weight of 259.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-(methanesulfonamido)benzoate is sourced from PubChem (CID 18982707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).