methyl 2-sulfamoylhex-5-enoate

C7H13NO4S — CID 130367736

IUPACmethyl 2-sulfamoylhex-5-enoate
SMILESC=CCCC(C(=O)OC)S(N)(=O)=O
InChIInChI=1S/C7H13NO4S/c1-3-4-5-6(7(9)12-2)13(8,10)11/h3,6H,1,4-5H2,2H3,(H2,8,10,11)
InChIKeyAYBANPPXWLGWGI-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.22
Rot. Bonds5

About methyl 2-sulfamoylhex-5-enoate

methyl 2-sulfamoylhex-5-enoate (PubChem CID 130367736) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 2-sulfamoylhex-5-enoate.

Molecular Properties

Compound Namemethyl 2-sulfamoylhex-5-enoate
PubChem CID130367736
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Namemethyl 2-sulfamoylhex-5-enoate
SMILESC=CCCC(C(=O)OC)S(N)(=O)=O
InChIInChI=1S/C7H13NO4S/c1-3-4-5-6(7(9)12-2)13(8,10)11/h3,6H,1,4-5H2,2H3,(H2,8,10,11)
InChIKeyAYBANPPXWLGWGI-UHFFFAOYSA-N
XLogP-0.22
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 102329939
CID 102329939
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate
CID 134251298
dimethyl 2-octa-1,7-dien-3-ylpropanedioate
CID 134981107
N,N-dimethyl-4-(2-sulfamoylhex-5-enoyl)piperazine-1-sulfonamide
CID 130367551
methyl 2-cyanohept-6-enoate
CID 15363749
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate
CID 104655556
methyl (2R)-2-methylnon-8-enoate
CID 58289580
3-methoxyhept-6-en-2-one
CID 45085639
(2R)-2-aminohept-6-enoic acid
CID 71352792
methyl 3-methylhept-6-enoate
CID 19865945

Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfamoylhex-5-enoate?
The IUPAC name of methyl 2-sulfamoylhex-5-enoate (CID 130367736) is methyl 2-sulfamoylhex-5-enoate.
What is the SMILES notation for methyl 2-sulfamoylhex-5-enoate?
The canonical SMILES for methyl 2-sulfamoylhex-5-enoate is C=CCCC(C(=O)OC)S(N)(=O)=O.
What is the InChIKey of methyl 2-sulfamoylhex-5-enoate?
The InChIKey is AYBANPPXWLGWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-3-4-5-6(7(9)12-2)13(8,10)11/h3,6H,1,4-5H2,2H3,(H2,8,10,11).
What are the key properties of methyl 2-sulfamoylhex-5-enoate?
methyl 2-sulfamoylhex-5-enoate has a molecular weight of 207.25 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfamoylhex-5-enoate is sourced from PubChem (CID 130367736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).