2-dodecoxy-2-oxoethanesulfonate

C14H27O5S- — CID 58133401

IUPAC2-dodecoxy-2-oxoethanesulfonate
SMILESCCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)/p-1
InChIKeyLBIZZGIYNNLXQN-UHFFFAOYSA-M
MW307.43 g/mol
LogP3.00
Rot. Bonds13

About 2-dodecoxy-2-oxoethanesulfonate

2-dodecoxy-2-oxoethanesulfonate (PubChem CID 58133401) has the molecular formula C14H27O5S- and a molecular weight of 307.43 g/mol. Its IUPAC name is 2-dodecoxy-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-dodecoxy-2-oxoethanesulfonate
PubChem CID58133401
Molecular FormulaC14H27O5S-
Molecular Weight307.43 g/mol
Exact Mass307.16
IUPAC Name2-dodecoxy-2-oxoethanesulfonate
SMILESCCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)/p-1
InChIKeyLBIZZGIYNNLXQN-UHFFFAOYSA-M
XLogP3.00
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
octyl 2-methylsulfonylacetate
CID 88582937
CID 88820097
CID 88820097
4-octanoyloxybutane-1-sulfonate
CID 140615813
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
sodium octadecyl 2-oxidosulfonothioyloxyacetate
CID 101176187
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-2-oxoethanesulfonate?
The IUPAC name of 2-dodecoxy-2-oxoethanesulfonate (CID 58133401) is 2-dodecoxy-2-oxoethanesulfonate.
What is the SMILES notation for 2-dodecoxy-2-oxoethanesulfonate?
The canonical SMILES for 2-dodecoxy-2-oxoethanesulfonate is CCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-].
What is the InChIKey of 2-dodecoxy-2-oxoethanesulfonate?
The InChIKey is LBIZZGIYNNLXQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)/p-1.
What are the key properties of 2-dodecoxy-2-oxoethanesulfonate?
2-dodecoxy-2-oxoethanesulfonate has a molecular weight of 307.43 g/mol, XLogP of 3.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-2-oxoethanesulfonate is sourced from PubChem (CID 58133401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).