sodium 1,1-dihydroxytridecan-2-yl sulfate

C13H27NaO6S — CID 177313755

IUPACsodium 1,1-dihydroxytridecan-2-yl sulfate
SMILESCCCCCCCCCCCC(OS(=O)(=O)[O-])C(O)O.[Na+]
InChIInChI=1S/C13H28O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13(14)15)19-20(16,17)18;/h12-15H,2-11H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyULCKTZWBLFXYGK-UHFFFAOYSA-M
MW334.41 g/mol
LogP-0.93
Rot. Bonds13

About sodium 1,1-dihydroxytridecan-2-yl sulfate

sodium 1,1-dihydroxytridecan-2-yl sulfate (PubChem CID 177313755) has the molecular formula C13H27NaO6S and a molecular weight of 334.41 g/mol. Its IUPAC name is sodium 1,1-dihydroxytridecan-2-yl sulfate.

Molecular Properties

Compound Namesodium 1,1-dihydroxytridecan-2-yl sulfate
PubChem CID177313755
Molecular FormulaC13H27NaO6S
Molecular Weight334.41 g/mol
Exact Mass334.14
IUPAC Namesodium 1,1-dihydroxytridecan-2-yl sulfate
SMILESCCCCCCCCCCCC(OS(=O)(=O)[O-])C(O)O.[Na+]
InChIInChI=1S/C13H28O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13(14)15)19-20(16,17)18;/h12-15H,2-11H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyULCKTZWBLFXYGK-UHFFFAOYSA-M
XLogP-0.93
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium 5-methylpentadecan-6-yl sulfate
CID 118576675
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
potassium octan-2-yl sulfate
CID 101286744
azanium dodecan-2-yl sulfate
CID 141333110
sodium henicos-1-en-3-yl sulfate
CID 87898302
sodium 1-carboxyheptadecan-8-yl sulfate
CID 23668646
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
sodium dodecan-6-yloxysulfonyl sulfate
CID 156772479
2-methoxynonane-1,1-diol
CID 175114695

Frequently Asked Questions

What is the IUPAC name of sodium 1,1-dihydroxytridecan-2-yl sulfate?
The IUPAC name of sodium 1,1-dihydroxytridecan-2-yl sulfate (CID 177313755) is sodium 1,1-dihydroxytridecan-2-yl sulfate.
What is the SMILES notation for sodium 1,1-dihydroxytridecan-2-yl sulfate?
The canonical SMILES for sodium 1,1-dihydroxytridecan-2-yl sulfate is CCCCCCCCCCCC(OS(=O)(=O)[O-])C(O)O.[Na+].
What is the InChIKey of sodium 1,1-dihydroxytridecan-2-yl sulfate?
The InChIKey is ULCKTZWBLFXYGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13(14)15)19-20(16,17)18;/h12-15H,2-11H2,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1,1-dihydroxytridecan-2-yl sulfate?
sodium 1,1-dihydroxytridecan-2-yl sulfate has a molecular weight of 334.41 g/mol, XLogP of -0.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1-dihydroxytridecan-2-yl sulfate is sourced from PubChem (CID 177313755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).