3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid

C9H17NO5S — CID 87146952

IUPAC3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCNCCCS(=O)(=O)O
InChIInChI=1S/C9H17NO5S/c1-8(2)9(11)15-6-5-10-4-3-7-16(12,13)14/h10H,1,3-7H2,2H3,(H,12,13,14)
InChIKeyKGFZXHNRHCVICF-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.03
Rot. Bonds8

About 3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid

3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid (PubChem CID 87146952) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid
PubChem CID87146952
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCNCCCS(=O)(=O)O
InChIInChI=1S/C9H17NO5S/c1-8(2)9(11)15-6-5-10-4-3-7-16(12,13)14/h10H,1,3-7H2,2H3,(H,12,13,14)
InChIKeyKGFZXHNRHCVICF-UHFFFAOYSA-N
XLogP-0.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid (CID 87146952) is 3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid is C=C(C)C(=O)OCCNCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid?
The InChIKey is KGFZXHNRHCVICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-8(2)9(11)15-6-5-10-4-3-7-16(12,13)14/h10H,1,3-7H2,2H3,(H,12,13,14).
What are the key properties of 3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid?
3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid has a molecular weight of 251.30 g/mol, XLogP of -0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-2-enoyloxy)ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 87146952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).