5-(prop-2-enoylamino)pentane-1-sulfonic acid

C8H15NO4S — CID 21454276

IUPAC5-(prop-2-enoylamino)pentane-1-sulfonic acid
SMILESC=CC(=O)NCCCCCS(=O)(=O)O
InChIInChI=1S/C8H15NO4S/c1-2-8(10)9-6-4-3-5-7-14(11,12)13/h2H,1,3-7H2,(H,9,10)(H,11,12,13)
InChIKeyDWJKFJHSUUMQLD-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.35
Rot. Bonds7

About 5-(prop-2-enoylamino)pentane-1-sulfonic acid

5-(prop-2-enoylamino)pentane-1-sulfonic acid (PubChem CID 21454276) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 5-(prop-2-enoylamino)pentane-1-sulfonic acid.

Molecular Properties

Compound Name5-(prop-2-enoylamino)pentane-1-sulfonic acid
PubChem CID21454276
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name5-(prop-2-enoylamino)pentane-1-sulfonic acid
SMILESC=CC(=O)NCCCCCS(=O)(=O)O
InChIInChI=1S/C8H15NO4S/c1-2-8(10)9-6-4-3-5-7-14(11,12)13/h2H,1,3-7H2,(H,9,10)(H,11,12,13)
InChIKeyDWJKFJHSUUMQLD-UHFFFAOYSA-N
XLogP0.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.35
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 5-(prop-2-enoylamino)pentane-1-sulfonic acid?
The IUPAC name of 5-(prop-2-enoylamino)pentane-1-sulfonic acid (CID 21454276) is 5-(prop-2-enoylamino)pentane-1-sulfonic acid.
What is the SMILES notation for 5-(prop-2-enoylamino)pentane-1-sulfonic acid?
The canonical SMILES for 5-(prop-2-enoylamino)pentane-1-sulfonic acid is C=CC(=O)NCCCCCS(=O)(=O)O.
What is the InChIKey of 5-(prop-2-enoylamino)pentane-1-sulfonic acid?
The InChIKey is DWJKFJHSUUMQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-2-8(10)9-6-4-3-5-7-14(11,12)13/h2H,1,3-7H2,(H,9,10)(H,11,12,13).
What are the key properties of 5-(prop-2-enoylamino)pentane-1-sulfonic acid?
5-(prop-2-enoylamino)pentane-1-sulfonic acid has a molecular weight of 221.28 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enoylamino)pentane-1-sulfonic acid is sourced from PubChem (CID 21454276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).