methyl 4-[hydroxy(methylsulfonyl)amino]benzoate

C9H11NO5S — CID 102454527

IUPACmethyl 4-[hydroxy(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(O)S(C)(=O)=O)cc1
InChIInChI=1S/C9H11NO5S/c1-15-9(11)7-3-5-8(6-4-7)10(12)16(2,13)14/h3-6,12H,1-2H3
InChIKeyIAIXSYSAAWDYRE-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.63
Rot. Bonds3

About methyl 4-[hydroxy(methylsulfonyl)amino]benzoate

methyl 4-[hydroxy(methylsulfonyl)amino]benzoate (PubChem CID 102454527) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is methyl 4-[hydroxy(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[hydroxy(methylsulfonyl)amino]benzoate
PubChem CID102454527
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Namemethyl 4-[hydroxy(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(O)S(C)(=O)=O)cc1
InChIInChI=1S/C9H11NO5S/c1-15-9(11)7-3-5-8(6-4-7)10(12)16(2,13)14/h3-6,12H,1-2H3
InChIKeyIAIXSYSAAWDYRE-UHFFFAOYSA-N
XLogP0.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[methyl(nitroso)amino]benzoate
CID 72697074
methyl 4-(1-methylsulfonylcyclopropyl)benzoate
CID 165484033
methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145627
methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
CID 113071226
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011

Frequently Asked Questions

What is the IUPAC name of methyl 4-[hydroxy(methylsulfonyl)amino]benzoate?
The IUPAC name of methyl 4-[hydroxy(methylsulfonyl)amino]benzoate (CID 102454527) is methyl 4-[hydroxy(methylsulfonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[hydroxy(methylsulfonyl)amino]benzoate?
The canonical SMILES for methyl 4-[hydroxy(methylsulfonyl)amino]benzoate is COC(=O)c1ccc(N(O)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[hydroxy(methylsulfonyl)amino]benzoate?
The InChIKey is IAIXSYSAAWDYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-15-9(11)7-3-5-8(6-4-7)10(12)16(2,13)14/h3-6,12H,1-2H3.
What are the key properties of methyl 4-[hydroxy(methylsulfonyl)amino]benzoate?
methyl 4-[hydroxy(methylsulfonyl)amino]benzoate has a molecular weight of 245.26 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[hydroxy(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 102454527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).