8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid

C12H23NO4S — CID 18674592

IUPAC8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid
SMILESC=C(C)C(=O)NCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C12H23NO4S/c1-11(2)12(14)13-9-7-5-3-4-6-8-10-18(15,16)17/h1,3-10H2,2H3,(H,13,14)(H,15,16,17)
InChIKeyODHQCYZWAWPNOF-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.91
Rot. Bonds10

About 8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid

8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid (PubChem CID 18674592) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid.

Molecular Properties

Compound Name8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid
PubChem CID18674592
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid
SMILESC=C(C)C(=O)NCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C12H23NO4S/c1-11(2)12(14)13-9-7-5-3-4-6-8-10-18(15,16)17/h1,3-10H2,2H3,(H,13,14)(H,15,16,17)
InChIKeyODHQCYZWAWPNOF-UHFFFAOYSA-N
XLogP1.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid?
The IUPAC name of 8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid (CID 18674592) is 8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid.
What is the SMILES notation for 8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid?
The canonical SMILES for 8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid is C=C(C)C(=O)NCCCCCCCCS(=O)(=O)O.
What is the InChIKey of 8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid?
The InChIKey is ODHQCYZWAWPNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-11(2)12(14)13-9-7-5-3-4-6-8-10-18(15,16)17/h1,3-10H2,2H3,(H,13,14)(H,15,16,17).
What are the key properties of 8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid?
8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid has a molecular weight of 277.39 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylprop-2-enoylamino)octane-1-sulfonic acid is sourced from PubChem (CID 18674592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).