methyl 2-hydroxy-3-(methanesulfonamido)benzoate

C9H11NO5S — CID 108783737

IUPACmethyl 2-hydroxy-3-(methanesulfonamido)benzoate
SMILESCOC(=O)c1cccc(NS(C)(=O)=O)c1O
InChIInChI=1S/C9H11NO5S/c1-15-9(12)6-4-3-5-7(8(6)11)10-16(2,13)14/h3-5,10-11H,1-2H3
InChIKeyOEGTXSTVFKWIGD-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.55
Rot. Bonds3

About methyl 2-hydroxy-3-(methanesulfonamido)benzoate

methyl 2-hydroxy-3-(methanesulfonamido)benzoate (PubChem CID 108783737) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(methanesulfonamido)benzoate
PubChem CID108783737
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Namemethyl 2-hydroxy-3-(methanesulfonamido)benzoate
SMILESCOC(=O)c1cccc(NS(C)(=O)=O)c1O
InChIInChI=1S/C9H11NO5S/c1-15-9(12)6-4-3-5-7(8(6)11)10-16(2,13)14/h3-5,10-11H,1-2H3
InChIKeyOEGTXSTVFKWIGD-UHFFFAOYSA-N
XLogP0.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.55
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

methyl 2-hydroxy-3-(thiophen-2-ylsulfonylamino)benzoate
CID 108783728
methyl 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylbenzoate
CID 2974111
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
methyl 3-fluoro-2-(methanesulfonamido)benzoate
CID 58029841
2-[2-(methanesulfonamido)phenyl]benzoate
CID 171730361
2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
CID 172770358
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxybenzoate
CID 108768060
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 2-[[4-(methanesulfonamido)-3-methylbenzoyl]amino]benzoate
CID 19062657

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(methanesulfonamido)benzoate?
The IUPAC name of methyl 2-hydroxy-3-(methanesulfonamido)benzoate (CID 108783737) is methyl 2-hydroxy-3-(methanesulfonamido)benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-(methanesulfonamido)benzoate?
The canonical SMILES for methyl 2-hydroxy-3-(methanesulfonamido)benzoate is COC(=O)c1cccc(NS(C)(=O)=O)c1O.
What is the InChIKey of methyl 2-hydroxy-3-(methanesulfonamido)benzoate?
The InChIKey is OEGTXSTVFKWIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-15-9(12)6-4-3-5-7(8(6)11)10-16(2,13)14/h3-5,10-11H,1-2H3.
What are the key properties of methyl 2-hydroxy-3-(methanesulfonamido)benzoate?
methyl 2-hydroxy-3-(methanesulfonamido)benzoate has a molecular weight of 245.26 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(methanesulfonamido)benzoate is sourced from PubChem (CID 108783737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).