methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate

C13H16N2O4S — CID 101497175

IUPACmethyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate
SMILESCOC(=O)C(=[N+]=[N-])S(=O)(=O)CCCCc1ccccc1
InChIInChI=1S/C13H16N2O4S/c1-19-13(16)12(15-14)20(17,18)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyOUUDKKGZNCUPPQ-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.23
Rot. Bonds5

About methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate

methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate (PubChem CID 101497175) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate
PubChem CID101497175
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate
SMILESCOC(=O)C(=[N+]=[N-])S(=O)(=O)CCCCc1ccccc1
InChIInChI=1S/C13H16N2O4S/c1-19-13(16)12(15-14)20(17,18)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyOUUDKKGZNCUPPQ-UHFFFAOYSA-N
XLogP1.23
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 74317102
methyl 2-diazo-2-[2-(2-phenylethyl)phenyl]acetate
CID 101211174
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4-(4-phenylbutylsulfonyl)butylbenzene
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methyl (E)-2-methyl-7-phenylhept-2-enoate
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10-phenyldecane-1-sulfonic acid
CID 58984189
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
4-phenylbutane-1-sulfonyl chloride
CID 13237419
1,9-diphenylnonan-5-one
CID 23467830
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate?
The IUPAC name of methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate (CID 101497175) is methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate.
What is the SMILES notation for methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate?
The canonical SMILES for methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate is COC(=O)C(=[N+]=[N-])S(=O)(=O)CCCCc1ccccc1.
What is the InChIKey of methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate?
The InChIKey is OUUDKKGZNCUPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-19-13(16)12(15-14)20(17,18)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate?
methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate has a molecular weight of 296.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-2-(4-phenylbutylsulfonyl)acetate is sourced from PubChem (CID 101497175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).