4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate

C8H15NO4S — CID 138470301

IUPAC4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate
SMILESC=C(C)C(=O)S(=O)(=O)OCCCCN
InChIInChI=1S/C8H15NO4S/c1-7(2)8(10)14(11,12)13-6-4-3-5-9/h1,3-6,9H2,2H3
InChIKeyVZWFEJJAZLSDFV-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.17
Rot. Bonds6

About 4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate

4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate (PubChem CID 138470301) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate.

Molecular Properties

Compound Name4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate
PubChem CID138470301
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate
SMILESC=C(C)C(=O)S(=O)(=O)OCCCCN
InChIInChI=1S/C8H15NO4S/c1-7(2)8(10)14(11,12)13-6-4-3-5-9/h1,3-6,9H2,2H3
InChIKeyVZWFEJJAZLSDFV-UHFFFAOYSA-N
XLogP0.17
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate
CID 150519934
dodecan-1-amine;dodecyl hydrogen sulfate
CID 159139860
1-amino-12-methylsulfanylsulfonyloxydodecane
CID 71776247
5-methylsulfonothioyloxypentan-1-amine;hydrobromide
CID 57349176
7-(6-aminohexoxy)heptan-2-one
CID 146201806
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
12-aminododecan-1-ol;2-methylprop-2-enoic acid
CID 175402226
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
CID 174759874
butane-1,4-diamine;methanesulfonic acid
CID 160759082
18-aminooctadecyl 3-methyl-2-methylidenebutanoate
CID 130298761
bis(6-aminohexyl) carbonate
CID 87932900

Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate?
The IUPAC name of 4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate (CID 138470301) is 4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate.
What is the SMILES notation for 4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate?
The canonical SMILES for 4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate is C=C(C)C(=O)S(=O)(=O)OCCCCN.
What is the InChIKey of 4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate?
The InChIKey is VZWFEJJAZLSDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-7(2)8(10)14(11,12)13-6-4-3-5-9/h1,3-6,9H2,2H3.
What are the key properties of 4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate?
4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate has a molecular weight of 221.28 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate is sourced from PubChem (CID 138470301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).