1-dodecoxy-1-hydroxypropane-1-sulfonic acid

C15H32O5S — CID 20542350

IUPAC1-dodecoxy-1-hydroxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCOC(O)(CC)S(=O)(=O)O
InChIInChI=1S/C15H32O5S/c1-3-5-6-7-8-9-10-11-12-13-14-20-15(16,4-2)21(17,18)19/h16H,3-14H2,1-2H3,(H,17,18,19)
InChIKeyVGQCXWPTFWNHDA-UHFFFAOYSA-N
MW324.48 g/mol
LogP3.87
Rot. Bonds14

About 1-dodecoxy-1-hydroxypropane-1-sulfonic acid

1-dodecoxy-1-hydroxypropane-1-sulfonic acid (PubChem CID 20542350) has the molecular formula C15H32O5S and a molecular weight of 324.48 g/mol. Its IUPAC name is 1-dodecoxy-1-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1-dodecoxy-1-hydroxypropane-1-sulfonic acid
PubChem CID20542350
Molecular FormulaC15H32O5S
Molecular Weight324.48 g/mol
Exact Mass324.20
IUPAC Name1-dodecoxy-1-hydroxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCOC(O)(CC)S(=O)(=O)O
InChIInChI=1S/C15H32O5S/c1-3-5-6-7-8-9-10-11-12-13-14-20-15(16,4-2)21(17,18)19/h16H,3-14H2,1-2H3,(H,17,18,19)
InChIKeyVGQCXWPTFWNHDA-UHFFFAOYSA-N
XLogP3.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,2-dihexoxypropyl hydrogen sulfate
CID 46945114
2-dodecoxy-2-sulfopropanoic acid
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1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane
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3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane
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1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698
tricosane;trifluoromethanesulfonic acid
CID 161255361
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
azane;2-dodecoxypropan-2-ol
CID 87960511
azane;sulfuric acid;1-undecoxyundecane
CID 174702560
sulfuric acid;tridecane
CID 91872702
1-butoxyoctane;sulfuric acid;zinc
CID 175286221
Sodiumn-tridecylsulphate
CID 131877406

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-1-hydroxypropane-1-sulfonic acid?
The IUPAC name of 1-dodecoxy-1-hydroxypropane-1-sulfonic acid (CID 20542350) is 1-dodecoxy-1-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 1-dodecoxy-1-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 1-dodecoxy-1-hydroxypropane-1-sulfonic acid is CCCCCCCCCCCCOC(O)(CC)S(=O)(=O)O.
What is the InChIKey of 1-dodecoxy-1-hydroxypropane-1-sulfonic acid?
The InChIKey is VGQCXWPTFWNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O5S/c1-3-5-6-7-8-9-10-11-12-13-14-20-15(16,4-2)21(17,18)19/h16H,3-14H2,1-2H3,(H,17,18,19).
What are the key properties of 1-dodecoxy-1-hydroxypropane-1-sulfonic acid?
1-dodecoxy-1-hydroxypropane-1-sulfonic acid has a molecular weight of 324.48 g/mol, XLogP of 3.87, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-1-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 20542350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).