2-(hexadecanoylamino)ethanesulfonate

C18H36NO4S- — CID 19790004

IUPAC2-(hexadecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)/p-1
InChIKeyLPDJCYFKKSLKRO-UHFFFAOYSA-M
MW362.56 g/mol
LogP4.13
Rot. Bonds17

About 2-(hexadecanoylamino)ethanesulfonate

2-(hexadecanoylamino)ethanesulfonate (PubChem CID 19790004) has the molecular formula C18H36NO4S- and a molecular weight of 362.56 g/mol. Its IUPAC name is 2-(hexadecanoylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(hexadecanoylamino)ethanesulfonate
PubChem CID19790004
Molecular FormulaC18H36NO4S-
Molecular Weight362.56 g/mol
Exact Mass362.24
IUPAC Name2-(hexadecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)/p-1
InChIKeyLPDJCYFKKSLKRO-UHFFFAOYSA-M
XLogP4.13
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(hexadecanoylamino)ethanesulfonate?
The IUPAC name of 2-(hexadecanoylamino)ethanesulfonate (CID 19790004) is 2-(hexadecanoylamino)ethanesulfonate.
What is the SMILES notation for 2-(hexadecanoylamino)ethanesulfonate?
The canonical SMILES for 2-(hexadecanoylamino)ethanesulfonate is CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-(hexadecanoylamino)ethanesulfonate?
The InChIKey is LPDJCYFKKSLKRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)/p-1.
What are the key properties of 2-(hexadecanoylamino)ethanesulfonate?
2-(hexadecanoylamino)ethanesulfonate has a molecular weight of 362.56 g/mol, XLogP of 4.13, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)ethanesulfonate is sourced from PubChem (CID 19790004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).