3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate

C28H55O6S- — CID 153425954

IUPAC3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate
SMILESCCCCCCCCCC(CCCCCCCC)CC1CCOC(C)(COCCCS(=O)(=O)[O-])O1
InChIInChI=1S/C28H56O6S/c1-4-6-8-10-12-14-16-19-26(18-15-13-11-9-7-5-2)24-27-20-22-33-28(3,34-27)25-32-21-17-23-35(29,30)31/h26-27H,4-25H2,1-3H3,(H,29,30,31)/p-1
InChIKeyMFTLLMRTVHRVRQ-UHFFFAOYSA-M
MW519.81 g/mol
LogP7.36
Rot. Bonds23

About 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate

3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate (PubChem CID 153425954) has the molecular formula C28H55O6S- and a molecular weight of 519.81 g/mol. Its IUPAC name is 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate
PubChem CID153425954
Molecular FormulaC28H55O6S-
Molecular Weight519.81 g/mol
Exact Mass519.37
IUPAC Name3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate
SMILESCCCCCCCCCC(CCCCCCCC)CC1CCOC(C)(COCCCS(=O)(=O)[O-])O1
InChIInChI=1S/C28H56O6S/c1-4-6-8-10-12-14-16-19-26(18-15-13-11-9-7-5-2)24-27-20-22-33-28(3,34-27)25-32-21-17-23-35(29,30)31/h26-27H,4-25H2,1-3H3,(H,29,30,31)/p-1
InChIKeyMFTLLMRTVHRVRQ-UHFFFAOYSA-M
XLogP7.36
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-methyl-4-[[nonyl(octyl)amino]methyl]-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate
CID 153425968
sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
CID 153455572
3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid
CID 139440420
3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate
CID 163776541
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver pentadecane-1-sulfonate
CID 102573896
cesium hexane-1-sulfonate
CID 141317548
silver decane-1-sulfonate
CID 18615614
sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate
CID 101229807
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonate
CID 175793635

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate?
The IUPAC name of 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate (CID 153425954) is 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate.
What is the SMILES notation for 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate?
The canonical SMILES for 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate is CCCCCCCCCC(CCCCCCCC)CC1CCOC(C)(COCCCS(=O)(=O)[O-])O1.
What is the InChIKey of 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate?
The InChIKey is MFTLLMRTVHRVRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H56O6S/c1-4-6-8-10-12-14-16-19-26(18-15-13-11-9-7-5-2)24-27-20-22-33-28(3,34-27)25-32-21-17-23-35(29,30)31/h26-27H,4-25H2,1-3H3,(H,29,30,31)/p-1.
What are the key properties of 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate?
3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate has a molecular weight of 519.81 g/mol, XLogP of 7.36, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-4-(2-octylundecyl)-1,3-dioxan-2-yl]methoxy]propane-1-sulfonate is sourced from PubChem (CID 153425954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).