2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid

C10H21NO3S — CID 87260775

IUPAC2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid
SMILESC=CCN(CCCCC)CCS(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-3-5-6-8-11(7-4-2)9-10-15(12,13)14/h4H,2-3,5-10H2,1H3,(H,12,13,14)
InChIKeyLLLFIODUAUKBLV-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.55
Rot. Bonds9

About 2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid

2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid (PubChem CID 87260775) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid
PubChem CID87260775
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid
SMILESC=CCN(CCCCC)CCS(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-3-5-6-8-11(7-4-2)9-10-15(12,13)14/h4H,2-3,5-10H2,1H3,(H,12,13,14)
InChIKeyLLLFIODUAUKBLV-UHFFFAOYSA-N
XLogP1.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid (CID 87260775) is 2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid is C=CCN(CCCCC)CCS(=O)(=O)O.
What is the InChIKey of 2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid?
The InChIKey is LLLFIODUAUKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-3-5-6-8-11(7-4-2)9-10-15(12,13)14/h4H,2-3,5-10H2,1H3,(H,12,13,14).
What are the key properties of 2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid?
2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid has a molecular weight of 235.35 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pentyl(prop-2-enyl)amino]ethanesulfonic acid is sourced from PubChem (CID 87260775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).