methyl 4-(2-methylsulfonylhydrazinyl)benzoate

C9H12N2O4S — CID 146277640

IUPACmethyl 4-(2-methylsulfonylhydrazinyl)benzoate
SMILESCOC(=O)c1ccc(NNS(C)(=O)=O)cc1
InChIInChI=1S/C9H12N2O4S/c1-15-9(12)7-3-5-8(6-4-7)10-11-16(2,13)14/h3-6,10-11H,1-2H3
InChIKeyHILIFBKONPQPAL-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.35
Rot. Bonds4

About methyl 4-(2-methylsulfonylhydrazinyl)benzoate

methyl 4-(2-methylsulfonylhydrazinyl)benzoate (PubChem CID 146277640) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is methyl 4-(2-methylsulfonylhydrazinyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylsulfonylhydrazinyl)benzoate
PubChem CID146277640
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Namemethyl 4-(2-methylsulfonylhydrazinyl)benzoate
SMILESCOC(=O)c1ccc(NNS(C)(=O)=O)cc1
InChIInChI=1S/C9H12N2O4S/c1-15-9(12)7-3-5-8(6-4-7)10-11-16(2,13)14/h3-6,10-11H,1-2H3
InChIKeyHILIFBKONPQPAL-UHFFFAOYSA-N
XLogP0.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
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-(methanesulfonamido)benzoyl]amino]benzoate
CID 967516
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(dimethylsulfamoylamino)benzoate
CID 884458
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(1-methylsulfonylcyclopropyl)benzoate
CID 165484033
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874
methyl 4-[hydroxy(methylsulfonyl)amino]benzoate
CID 102454527
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-methylbenzoate
CID 7455
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylsulfonylhydrazinyl)benzoate?
The IUPAC name of methyl 4-(2-methylsulfonylhydrazinyl)benzoate (CID 146277640) is methyl 4-(2-methylsulfonylhydrazinyl)benzoate.
What is the SMILES notation for methyl 4-(2-methylsulfonylhydrazinyl)benzoate?
The canonical SMILES for methyl 4-(2-methylsulfonylhydrazinyl)benzoate is COC(=O)c1ccc(NNS(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(2-methylsulfonylhydrazinyl)benzoate?
The InChIKey is HILIFBKONPQPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-15-9(12)7-3-5-8(6-4-7)10-11-16(2,13)14/h3-6,10-11H,1-2H3.
What are the key properties of methyl 4-(2-methylsulfonylhydrazinyl)benzoate?
methyl 4-(2-methylsulfonylhydrazinyl)benzoate has a molecular weight of 244.27 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylsulfonylhydrazinyl)benzoate is sourced from PubChem (CID 146277640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).