2-dodecoxy-2-hydroxyethanesulfonic acid

C14H30O5S — CID 141033814

IUPAC2-dodecoxy-2-hydroxyethanesulfonic acid
SMILESCCCCCCCCCCCCOC(O)CS(=O)(=O)O
InChIInChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h14-15H,2-13H2,1H3,(H,16,17,18)
InChIKeyMJAHRZQMJZFNGY-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.13
Rot. Bonds14

About 2-dodecoxy-2-hydroxyethanesulfonic acid

2-dodecoxy-2-hydroxyethanesulfonic acid (PubChem CID 141033814) has the molecular formula C14H30O5S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-dodecoxy-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-dodecoxy-2-hydroxyethanesulfonic acid
PubChem CID141033814
Molecular FormulaC14H30O5S
Molecular Weight310.46 g/mol
Exact Mass310.18
IUPAC Name2-dodecoxy-2-hydroxyethanesulfonic acid
SMILESCCCCCCCCCCCCOC(O)CS(=O)(=O)O
InChIInChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h14-15H,2-13H2,1H3,(H,16,17,18)
InChIKeyMJAHRZQMJZFNGY-UHFFFAOYSA-N
XLogP3.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.13
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

1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-undecoxybutan-1-ol
CID 139971924
sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride
CID 173026378
azane;1-propan-2-yloxydodecane;sulfuric acid
CID 175080413
1-pentoxyethanesulfonic acid
CID 174976726
icosoxymethanediol
CID 175975847
1-dodecoxyethyl hydrogen sulfate
CID 20975887
1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexane;1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-hexoxyethanol;sulfuric acid
CID 90068233
1-(4-hexoxybutoxy)butan-1-ol
CID 141002472
1-dodecoxy-3-sulfanylpropan-1-ol
CID 170259722
1-icosoxybutane-1,4-diol
CID 175387447

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-dodecoxy-2-hydroxyethanesulfonic acid (CID 141033814) is 2-dodecoxy-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-dodecoxy-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-dodecoxy-2-hydroxyethanesulfonic acid is CCCCCCCCCCCCOC(O)CS(=O)(=O)O.
What is the InChIKey of 2-dodecoxy-2-hydroxyethanesulfonic acid?
The InChIKey is MJAHRZQMJZFNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h14-15H,2-13H2,1H3,(H,16,17,18).
What are the key properties of 2-dodecoxy-2-hydroxyethanesulfonic acid?
2-dodecoxy-2-hydroxyethanesulfonic acid has a molecular weight of 310.46 g/mol, XLogP of 3.13, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 141033814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).