methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate

C11H10N2O4S — CID 137292200

IUPACmethyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate
SMILESCOC(=O)C(/C=C/S(=O)(=O)c1ccccc1)=[N+]=[N-]
InChIInChI=1S/C11H10N2O4S/c1-17-11(14)10(13-12)7-8-18(15,16)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyDIJSQAJIXHOUPW-BQYQJAHWSA-N
MW266.28 g/mol
LogP0.82
Rot. Bonds4

About methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate

methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate (PubChem CID 137292200) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate
PubChem CID137292200
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Namemethyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate
SMILESCOC(=O)C(/C=C/S(=O)(=O)c1ccccc1)=[N+]=[N-]
InChIInChI=1S/C11H10N2O4S/c1-17-11(14)10(13-12)7-8-18(15,16)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyDIJSQAJIXHOUPW-BQYQJAHWSA-N
XLogP0.82
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534
methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate
CID 43623308
methyl (E)-2-diazopent-3-enoate
CID 86761092
methyl (E)-4-(benzenesulfonyl)but-3-enoate
CID 134877326
CID 88513820
CID 88513820
3-(benzenesulfonyl)prop-2-enamide;dihydrochloride
CID 129105097
5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid
CID 91583799
methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate
CID 76911618
methyl (E)-2-diazo-5,5-dimethylhex-3-enoate
CID 162411558
3-(benzenesulfonyl)-N-cyclohexylprop-2-enamide
CID 76873750
(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide
CID 114618691
3-(benzenesulfonyl)-N-phenylprop-2-enethioamide
CID 173141348

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate?
The IUPAC name of methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate (CID 137292200) is methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate.
What is the SMILES notation for methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate?
The canonical SMILES for methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate is COC(=O)C(/C=C/S(=O)(=O)c1ccccc1)=[N+]=[N-].
What is the InChIKey of methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate?
The InChIKey is DIJSQAJIXHOUPW-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-17-11(14)10(13-12)7-8-18(15,16)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+.
What are the key properties of methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate?
methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate has a molecular weight of 266.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate is sourced from PubChem (CID 137292200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).