2-triacontanoyloxyethanesulfonic acid

C32H64O5S — CID 134380222

IUPAC2-triacontanoyloxyethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)O
InChIInChI=1S/C32H64O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32(33)37-30-31-38(34,35)36/h2-31H2,1H3,(H,34,35,36)
InChIKeyKYPGLQOHPRTLOA-UHFFFAOYSA-N
MW560.93 g/mol
LogP10.36
Rot. Bonds31

About 2-triacontanoyloxyethanesulfonic acid

2-triacontanoyloxyethanesulfonic acid (PubChem CID 134380222) has the molecular formula C32H64O5S and a molecular weight of 560.93 g/mol. Its IUPAC name is 2-triacontanoyloxyethanesulfonic acid.

Molecular Properties

Compound Name2-triacontanoyloxyethanesulfonic acid
PubChem CID134380222
Molecular FormulaC32H64O5S
Molecular Weight560.93 g/mol
Exact Mass560.45
IUPAC Name2-triacontanoyloxyethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)O
InChIInChI=1S/C32H64O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32(33)37-30-31-38(34,35)36/h2-31H2,1H3,(H,34,35,36)
InChIKeyKYPGLQOHPRTLOA-UHFFFAOYSA-N
XLogP10.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.93
LogP ≤ 510.36
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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Related Compounds

3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
CID 172860627
CID 172860627
CID 172745867
CID 172745867
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
2-(10-methylundecanoyloxy)ethanesulfonic acid
CID 160680621
CID 172857551
CID 172857551
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820

Frequently Asked Questions

What is the IUPAC name of 2-triacontanoyloxyethanesulfonic acid?
The IUPAC name of 2-triacontanoyloxyethanesulfonic acid (CID 134380222) is 2-triacontanoyloxyethanesulfonic acid.
What is the SMILES notation for 2-triacontanoyloxyethanesulfonic acid?
The canonical SMILES for 2-triacontanoyloxyethanesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-triacontanoyloxyethanesulfonic acid?
The InChIKey is KYPGLQOHPRTLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32(33)37-30-31-38(34,35)36/h2-31H2,1H3,(H,34,35,36).
What are the key properties of 2-triacontanoyloxyethanesulfonic acid?
2-triacontanoyloxyethanesulfonic acid has a molecular weight of 560.93 g/mol, XLogP of 10.36, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-triacontanoyloxyethanesulfonic acid is sourced from PubChem (CID 134380222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).