2-aminoethylsulfonyl 2-methyldodecanoate

C15H31NO4S — CID 175407846

IUPAC2-aminoethylsulfonyl 2-methyldodecanoate
SMILESCCCCCCCCCCC(C)C(=O)OS(=O)(=O)CCN
InChIInChI=1S/C15H31NO4S/c1-3-4-5-6-7-8-9-10-11-14(2)15(17)20-21(18,19)13-12-16/h14H,3-13,16H2,1-2H3
InChIKeyBIKQFZTTYQFDSY-UHFFFAOYSA-N
MW321.48 g/mol
LogP2.98
Rot. Bonds13

About 2-aminoethylsulfonyl 2-methyldodecanoate

2-aminoethylsulfonyl 2-methyldodecanoate (PubChem CID 175407846) has the molecular formula C15H31NO4S and a molecular weight of 321.48 g/mol. Its IUPAC name is 2-aminoethylsulfonyl 2-methyldodecanoate.

Molecular Properties

Compound Name2-aminoethylsulfonyl 2-methyldodecanoate
PubChem CID175407846
Molecular FormulaC15H31NO4S
Molecular Weight321.48 g/mol
Exact Mass321.20
IUPAC Name2-aminoethylsulfonyl 2-methyldodecanoate
SMILESCCCCCCCCCCC(C)C(=O)OS(=O)(=O)CCN
InChIInChI=1S/C15H31NO4S/c1-3-4-5-6-7-8-9-10-11-14(2)15(17)20-21(18,19)13-12-16/h14H,3-13,16H2,1-2H3
InChIKeyBIKQFZTTYQFDSY-UHFFFAOYSA-N
XLogP2.98
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 52.98
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'}

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Related Compounds

2-aminoethylsulfonyl 2-propylpentanoate
CID 91070994
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
hexyl 2-methyldodecanoate
CID 174392697
hexadecan-2-yloxysulfonyl 3-aminopropanoate
CID 175194098
acetic acid;ethyl 2-methyldecanoate
CID 175237590

Frequently Asked Questions

What is the IUPAC name of 2-aminoethylsulfonyl 2-methyldodecanoate?
The IUPAC name of 2-aminoethylsulfonyl 2-methyldodecanoate (CID 175407846) is 2-aminoethylsulfonyl 2-methyldodecanoate.
What is the SMILES notation for 2-aminoethylsulfonyl 2-methyldodecanoate?
The canonical SMILES for 2-aminoethylsulfonyl 2-methyldodecanoate is CCCCCCCCCCC(C)C(=O)OS(=O)(=O)CCN.
What is the InChIKey of 2-aminoethylsulfonyl 2-methyldodecanoate?
The InChIKey is BIKQFZTTYQFDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO4S/c1-3-4-5-6-7-8-9-10-11-14(2)15(17)20-21(18,19)13-12-16/h14H,3-13,16H2,1-2H3.
What are the key properties of 2-aminoethylsulfonyl 2-methyldodecanoate?
2-aminoethylsulfonyl 2-methyldodecanoate has a molecular weight of 321.48 g/mol, XLogP of 2.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfonyl 2-methyldodecanoate is sourced from PubChem (CID 175407846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).