sodium 1-ethylsulfonyloxytridecan-1-olate

C15H31NaO4S — CID 175221372

IUPACsodium 1-ethylsulfonyloxytridecan-1-olate
SMILESCCCCCCCCCCCCC([O-])OS(=O)(=O)CC.[Na+]
InChIInChI=1S/C15H31O4S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)19-20(17,18)4-2;/h15H,3-14H2,1-2H3;/q-1;+1
InChIKeyOICJUACVHIAHRO-UHFFFAOYSA-N
MW330.47 g/mol
LogP0.35
Rot. Bonds14

About sodium 1-ethylsulfonyloxytridecan-1-olate

sodium 1-ethylsulfonyloxytridecan-1-olate (PubChem CID 175221372) has the molecular formula C15H31NaO4S and a molecular weight of 330.47 g/mol. Its IUPAC name is sodium 1-ethylsulfonyloxytridecan-1-olate.

Molecular Properties

Compound Namesodium 1-ethylsulfonyloxytridecan-1-olate
PubChem CID175221372
Molecular FormulaC15H31NaO4S
Molecular Weight330.47 g/mol
Exact Mass330.18
IUPAC Namesodium 1-ethylsulfonyloxytridecan-1-olate
SMILESCCCCCCCCCCCCC([O-])OS(=O)(=O)CC.[Na+]
InChIInChI=1S/C15H31O4S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)19-20(17,18)4-2;/h15H,3-14H2,1-2H3;/q-1;+1
InChIKeyOICJUACVHIAHRO-UHFFFAOYSA-N
XLogP0.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 50.35
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

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Related Compounds

octan-2-yl ethanesulfonate
CID 89439714
heptan-2-yl ethanesulfonate
CID 89439773
3-ethylsulfonyloxynonan-2-yl ethanesulfonate
CID 89440098
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
sodium dodecan-6-yloxysulfonyl sulfate
CID 156772479
heptatriacontan-19-yl methanesulfonate
CID 59202246

Frequently Asked Questions

What is the IUPAC name of sodium 1-ethylsulfonyloxytridecan-1-olate?
The IUPAC name of sodium 1-ethylsulfonyloxytridecan-1-olate (CID 175221372) is sodium 1-ethylsulfonyloxytridecan-1-olate.
What is the SMILES notation for sodium 1-ethylsulfonyloxytridecan-1-olate?
The canonical SMILES for sodium 1-ethylsulfonyloxytridecan-1-olate is CCCCCCCCCCCCC([O-])OS(=O)(=O)CC.[Na+].
What is the InChIKey of sodium 1-ethylsulfonyloxytridecan-1-olate?
The InChIKey is OICJUACVHIAHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31O4S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)19-20(17,18)4-2;/h15H,3-14H2,1-2H3;/q-1;+1.
What are the key properties of sodium 1-ethylsulfonyloxytridecan-1-olate?
sodium 1-ethylsulfonyloxytridecan-1-olate has a molecular weight of 330.47 g/mol, XLogP of 0.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethylsulfonyloxytridecan-1-olate is sourced from PubChem (CID 175221372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).