2-(2-hydroxyhexadecylamino)ethanesulfonic acid

C18H39NO4S — CID 12759946

IUPAC2-(2-hydroxyhexadecylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCCC(O)CNCCS(=O)(=O)O
InChIInChI=1S/C18H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)17-19-15-16-24(21,22)23/h18-20H,2-17H2,1H3,(H,21,22,23)
InChIKeyQJCSSFUEOQVXLH-UHFFFAOYSA-N
MW365.58 g/mol
LogP3.92
Rot. Bonds18

About 2-(2-hydroxyhexadecylamino)ethanesulfonic acid

2-(2-hydroxyhexadecylamino)ethanesulfonic acid (PubChem CID 12759946) has the molecular formula C18H39NO4S and a molecular weight of 365.58 g/mol. Its IUPAC name is 2-(2-hydroxyhexadecylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-hydroxyhexadecylamino)ethanesulfonic acid
PubChem CID12759946
Molecular FormulaC18H39NO4S
Molecular Weight365.58 g/mol
Exact Mass365.26
IUPAC Name2-(2-hydroxyhexadecylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCCCCC(O)CNCCS(=O)(=O)O
InChIInChI=1S/C18H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)17-19-15-16-24(21,22)23/h18-20H,2-17H2,1H3,(H,21,22,23)
InChIKeyQJCSSFUEOQVXLH-UHFFFAOYSA-N
XLogP3.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.58
LogP ≤ 53.92
H-Bond Donors ≤ 53
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-(2-hydroxyhexadecylamino)ethanesulfonic acid?
The IUPAC name of 2-(2-hydroxyhexadecylamino)ethanesulfonic acid (CID 12759946) is 2-(2-hydroxyhexadecylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2-hydroxyhexadecylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2-hydroxyhexadecylamino)ethanesulfonic acid is CCCCCCCCCCCCCCC(O)CNCCS(=O)(=O)O.
What is the InChIKey of 2-(2-hydroxyhexadecylamino)ethanesulfonic acid?
The InChIKey is QJCSSFUEOQVXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)17-19-15-16-24(21,22)23/h18-20H,2-17H2,1H3,(H,21,22,23).
What are the key properties of 2-(2-hydroxyhexadecylamino)ethanesulfonic acid?
2-(2-hydroxyhexadecylamino)ethanesulfonic acid has a molecular weight of 365.58 g/mol, XLogP of 3.92, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyhexadecylamino)ethanesulfonic acid is sourced from PubChem (CID 12759946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).