dodecyl 1,2-dihydroxyethanesulfonate

C14H30O5S — CID 140844534

IUPACdodecyl 1,2-dihydroxyethanesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)C(O)CO
InChIInChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)14(16)13-15/h14-16H,2-13H2,1H3
InChIKeySEARNNXNDVZTPR-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.56
Rot. Bonds14

About dodecyl 1,2-dihydroxyethanesulfonate

dodecyl 1,2-dihydroxyethanesulfonate (PubChem CID 140844534) has the molecular formula C14H30O5S and a molecular weight of 310.46 g/mol. Its IUPAC name is dodecyl 1,2-dihydroxyethanesulfonate.

Molecular Properties

Compound Namedodecyl 1,2-dihydroxyethanesulfonate
PubChem CID140844534
Molecular FormulaC14H30O5S
Molecular Weight310.46 g/mol
Exact Mass310.18
IUPAC Namedodecyl 1,2-dihydroxyethanesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)C(O)CO
InChIInChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)14(16)13-15/h14-16H,2-13H2,1H3
InChIKeySEARNNXNDVZTPR-UHFFFAOYSA-N
XLogP2.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl octyl sulfate
CID 87621441
sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate
CID 19028519
1-aminoethane-1,2-diol;dodecyl hydrogen sulfate
CID 87302061
pentadecyl 1-fluorodecane-1-sulfonate
CID 175165524
octadecyl 1-fluoroundecane-1-sulfonate
CID 175528772
lithium;hydride;pentadecyl 1-fluorodecane-1-sulfonate
CID 175360656
4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
CID 98566307
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
2,2-dihydroxyethyl dodecyl sulfate
CID 57133153

Frequently Asked Questions

What is the IUPAC name of dodecyl 1,2-dihydroxyethanesulfonate?
The IUPAC name of dodecyl 1,2-dihydroxyethanesulfonate (CID 140844534) is dodecyl 1,2-dihydroxyethanesulfonate.
What is the SMILES notation for dodecyl 1,2-dihydroxyethanesulfonate?
The canonical SMILES for dodecyl 1,2-dihydroxyethanesulfonate is CCCCCCCCCCCCOS(=O)(=O)C(O)CO.
What is the InChIKey of dodecyl 1,2-dihydroxyethanesulfonate?
The InChIKey is SEARNNXNDVZTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)14(16)13-15/h14-16H,2-13H2,1H3.
What are the key properties of dodecyl 1,2-dihydroxyethanesulfonate?
dodecyl 1,2-dihydroxyethanesulfonate has a molecular weight of 310.46 g/mol, XLogP of 2.56, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 1,2-dihydroxyethanesulfonate is sourced from PubChem (CID 140844534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).