3,3-di(dodecanoyloxy)propane-1-sulfonic acid

C27H52O7S — CID 134882479

IUPAC3,3-di(dodecanoyloxy)propane-1-sulfonic acid
SMILESCCCCCCCCCCCC(=O)OC(CCS(=O)(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H52O7S/c1-3-5-7-9-11-13-15-17-19-21-25(28)33-27(23-24-35(30,31)32)34-26(29)22-20-18-16-14-12-10-8-6-4-2/h27H,3-24H2,1-2H3,(H,30,31,32)
InChIKeySYQDLUQRCACRLB-UHFFFAOYSA-N
MW520.77 g/mol
LogP7.52
Rot. Bonds25

About 3,3-di(dodecanoyloxy)propane-1-sulfonic acid

3,3-di(dodecanoyloxy)propane-1-sulfonic acid (PubChem CID 134882479) has the molecular formula C27H52O7S and a molecular weight of 520.77 g/mol. Its IUPAC name is 3,3-di(dodecanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3-di(dodecanoyloxy)propane-1-sulfonic acid
PubChem CID134882479
Molecular FormulaC27H52O7S
Molecular Weight520.77 g/mol
Exact Mass520.34
IUPAC Name3,3-di(dodecanoyloxy)propane-1-sulfonic acid
SMILESCCCCCCCCCCCC(=O)OC(CCS(=O)(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H52O7S/c1-3-5-7-9-11-13-15-17-19-21-25(28)33-27(23-24-35(30,31)32)34-26(29)22-20-18-16-14-12-10-8-6-4-2/h27H,3-24H2,1-2H3,(H,30,31,32)
InChIKeySYQDLUQRCACRLB-UHFFFAOYSA-N
XLogP7.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate
CID 134929038
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-decanoyloxybutyl decanoate
CID 141030652
3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium
CID 134882480
1-acetyloxydecyl heptanoate
CID 87914473
sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
CID 174412576
1-acetyloxybutyl hexanoate
CID 57134714

Frequently Asked Questions

What is the IUPAC name of 3,3-di(dodecanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3,3-di(dodecanoyloxy)propane-1-sulfonic acid (CID 134882479) is 3,3-di(dodecanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3,3-di(dodecanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3,3-di(dodecanoyloxy)propane-1-sulfonic acid is CCCCCCCCCCCC(=O)OC(CCS(=O)(=O)O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 3,3-di(dodecanoyloxy)propane-1-sulfonic acid?
The InChIKey is SYQDLUQRCACRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O7S/c1-3-5-7-9-11-13-15-17-19-21-25(28)33-27(23-24-35(30,31)32)34-26(29)22-20-18-16-14-12-10-8-6-4-2/h27H,3-24H2,1-2H3,(H,30,31,32).
What are the key properties of 3,3-di(dodecanoyloxy)propane-1-sulfonic acid?
3,3-di(dodecanoyloxy)propane-1-sulfonic acid has a molecular weight of 520.77 g/mol, XLogP of 7.52, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(dodecanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 134882479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).