2-aminoethylsulfonyl pentacosa-10,12-diynoate

C27H47NO4S — CID 54401248

IUPAC2-aminoethylsulfonyl pentacosa-10,12-diynoate
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OS(=O)(=O)CCN
InChIInChI=1S/C27H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)32-33(30,31)26-25-28/h2-12,17-26,28H2,1H3
InChIKeyVNORYNXTMNAJPF-UHFFFAOYSA-N
MW481.74 g/mol
LogP6.26
Rot. Bonds21

About 2-aminoethylsulfonyl pentacosa-10,12-diynoate

2-aminoethylsulfonyl pentacosa-10,12-diynoate (PubChem CID 54401248) has the molecular formula C27H47NO4S and a molecular weight of 481.74 g/mol. Its IUPAC name is 2-aminoethylsulfonyl pentacosa-10,12-diynoate.

Molecular Properties

Compound Name2-aminoethylsulfonyl pentacosa-10,12-diynoate
PubChem CID54401248
Molecular FormulaC27H47NO4S
Molecular Weight481.74 g/mol
Exact Mass481.32
IUPAC Name2-aminoethylsulfonyl pentacosa-10,12-diynoate
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OS(=O)(=O)CCN
InChIInChI=1S/C27H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)32-33(30,31)26-25-28/h2-12,17-26,28H2,1H3
InChIKeyVNORYNXTMNAJPF-UHFFFAOYSA-N
XLogP6.26
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.74
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-octadecanoyloxysulfonylethanolate
CID 130403945
2-hydroxyethylsulfonyl hexanoate
CID 23466399
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
bis(tetradecylsulfonyl) butanedioate
CID 57157318
potassium;hydride;2-hydroxyethylsulfonyl decanoate
CID 173291216
bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium
CID 59895670
trimethylsilyl tricosa-10,12-diynoate
CID 91696389
sodium 2-dodecanoyloxysulfonylethyl(methyl)azanide
CID 23678907
2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate
CID 91523077
2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate
CID 24891282
nonadeca-10,12-diynoic acid
CID 89160943
hexacosa-11,13-diynoic acid
CID 71349846

Frequently Asked Questions

What is the IUPAC name of 2-aminoethylsulfonyl pentacosa-10,12-diynoate?
The IUPAC name of 2-aminoethylsulfonyl pentacosa-10,12-diynoate (CID 54401248) is 2-aminoethylsulfonyl pentacosa-10,12-diynoate.
What is the SMILES notation for 2-aminoethylsulfonyl pentacosa-10,12-diynoate?
The canonical SMILES for 2-aminoethylsulfonyl pentacosa-10,12-diynoate is CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OS(=O)(=O)CCN.
What is the InChIKey of 2-aminoethylsulfonyl pentacosa-10,12-diynoate?
The InChIKey is VNORYNXTMNAJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)32-33(30,31)26-25-28/h2-12,17-26,28H2,1H3.
What are the key properties of 2-aminoethylsulfonyl pentacosa-10,12-diynoate?
2-aminoethylsulfonyl pentacosa-10,12-diynoate has a molecular weight of 481.74 g/mol, XLogP of 6.26, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfonyl pentacosa-10,12-diynoate is sourced from PubChem (CID 54401248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).