2-[hexadecyl(sulfo)amino]ethanesulfonic acid

C18H39NO6S2 — CID 22556426

IUPAC2-[hexadecyl(sulfo)amino]ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCN(CCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C18H39NO6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(27(23,24)25)17-18-26(20,21)22/h2-18H2,1H3,(H,20,21,22)(H,23,24,25)
InChIKeyFJCWCVGZKYIZGP-UHFFFAOYSA-N
MW429.65 g/mol
LogP4.46
Rot. Bonds19

About 2-[hexadecyl(sulfo)amino]ethanesulfonic acid

2-[hexadecyl(sulfo)amino]ethanesulfonic acid (PubChem CID 22556426) has the molecular formula C18H39NO6S2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 2-[hexadecyl(sulfo)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[hexadecyl(sulfo)amino]ethanesulfonic acid
PubChem CID22556426
Molecular FormulaC18H39NO6S2
Molecular Weight429.65 g/mol
Exact Mass429.22
IUPAC Name2-[hexadecyl(sulfo)amino]ethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCN(CCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C18H39NO6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(27(23,24)25)17-18-26(20,21)22/h2-18H2,1H3,(H,20,21,22)(H,23,24,25)
InChIKeyFJCWCVGZKYIZGP-UHFFFAOYSA-N
XLogP4.46
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 54.46
H-Bond Donors ≤ 52
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'}

Analyze 2-[hexadecyl(sulfo)amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
decane-1-sulfonic acid
CID 157391186
2-[octyl(sulfo)amino]acetic acid
CID 88730489
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
azane;octadecane-1-sulfonic acid
CID 173437409
2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid
CID 102003853
N,N-dipentylethanesulfonamide
CID 3453334

Frequently Asked Questions

What is the IUPAC name of 2-[hexadecyl(sulfo)amino]ethanesulfonic acid?
The IUPAC name of 2-[hexadecyl(sulfo)amino]ethanesulfonic acid (CID 22556426) is 2-[hexadecyl(sulfo)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[hexadecyl(sulfo)amino]ethanesulfonic acid?
The canonical SMILES for 2-[hexadecyl(sulfo)amino]ethanesulfonic acid is CCCCCCCCCCCCCCCCN(CCS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-[hexadecyl(sulfo)amino]ethanesulfonic acid?
The InChIKey is FJCWCVGZKYIZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(27(23,24)25)17-18-26(20,21)22/h2-18H2,1H3,(H,20,21,22)(H,23,24,25).
What are the key properties of 2-[hexadecyl(sulfo)amino]ethanesulfonic acid?
2-[hexadecyl(sulfo)amino]ethanesulfonic acid has a molecular weight of 429.65 g/mol, XLogP of 4.46, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexadecyl(sulfo)amino]ethanesulfonic acid is sourced from PubChem (CID 22556426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).