2-(prop-2-enoylamino)hexadecane-1-sulfonic acid

C19H37NO4S — CID 21287609

IUPAC2-(prop-2-enoylamino)hexadecane-1-sulfonic acid
SMILESC=CC(=O)NC(CCCCCCCCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C19H37NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(17-25(22,23)24)20-19(21)4-2/h4,18H,2-3,5-17H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyXNYBUIUOTDPTMX-UHFFFAOYSA-N
MW375.58 g/mol
LogP4.64
Rot. Bonds17

About 2-(prop-2-enoylamino)hexadecane-1-sulfonic acid

2-(prop-2-enoylamino)hexadecane-1-sulfonic acid (PubChem CID 21287609) has the molecular formula C19H37NO4S and a molecular weight of 375.58 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)hexadecane-1-sulfonic acid.

Molecular Properties

Compound Name2-(prop-2-enoylamino)hexadecane-1-sulfonic acid
PubChem CID21287609
Molecular FormulaC19H37NO4S
Molecular Weight375.58 g/mol
Exact Mass375.24
IUPAC Name2-(prop-2-enoylamino)hexadecane-1-sulfonic acid
SMILESC=CC(=O)NC(CCCCCCCCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C19H37NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(17-25(22,23)24)20-19(21)4-2/h4,18H,2-3,5-17H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyXNYBUIUOTDPTMX-UHFFFAOYSA-N
XLogP4.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 54.64
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 2-(prop-2-enoylamino)hexadecane-1-sulfonic acid?
The IUPAC name of 2-(prop-2-enoylamino)hexadecane-1-sulfonic acid (CID 21287609) is 2-(prop-2-enoylamino)hexadecane-1-sulfonic acid.
What is the SMILES notation for 2-(prop-2-enoylamino)hexadecane-1-sulfonic acid?
The canonical SMILES for 2-(prop-2-enoylamino)hexadecane-1-sulfonic acid is C=CC(=O)NC(CCCCCCCCCCCCCC)CS(=O)(=O)O.
What is the InChIKey of 2-(prop-2-enoylamino)hexadecane-1-sulfonic acid?
The InChIKey is XNYBUIUOTDPTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(17-25(22,23)24)20-19(21)4-2/h4,18H,2-3,5-17H2,1H3,(H,20,21)(H,22,23,24).
What are the key properties of 2-(prop-2-enoylamino)hexadecane-1-sulfonic acid?
2-(prop-2-enoylamino)hexadecane-1-sulfonic acid has a molecular weight of 375.58 g/mol, XLogP of 4.64, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)hexadecane-1-sulfonic acid is sourced from PubChem (CID 21287609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).