lithium 1-undecoxybutyl sulfate

C15H31LiO5S — CID 88642702

IUPAClithium 1-undecoxybutyl sulfate
SMILESCCCCCCCCCCCOC(CCC)OS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C15H32O5S.Li/c1-3-5-6-7-8-9-10-11-12-14-19-15(13-4-2)20-21(16,17)18;/h15H,3-14H2,1-2H3,(H,16,17,18);/q;+1/p-1
InChIKeyPQLHWBFOWPSSNR-UHFFFAOYSA-M
MW330.42 g/mol
LogP1.14
Rot. Bonds15

About lithium 1-undecoxybutyl sulfate

lithium 1-undecoxybutyl sulfate (PubChem CID 88642702) has the molecular formula C15H31LiO5S and a molecular weight of 330.42 g/mol. Its IUPAC name is lithium 1-undecoxybutyl sulfate.

Molecular Properties

Compound Namelithium 1-undecoxybutyl sulfate
PubChem CID88642702
Molecular FormulaC15H31LiO5S
Molecular Weight330.42 g/mol
Exact Mass330.21
IUPAC Namelithium 1-undecoxybutyl sulfate
SMILESCCCCCCCCCCCOC(CCC)OS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C15H32O5S.Li/c1-3-5-6-7-8-9-10-11-12-14-19-15(13-4-2)20-21(16,17)18;/h15H,3-14H2,1-2H3,(H,16,17,18);/q;+1/p-1
InChIKeyPQLHWBFOWPSSNR-UHFFFAOYSA-M
XLogP1.14
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(1-dodecoxyethoxy)ethyl sulfate
CID 23719523
1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane
CID 88651835
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
CID 170742993
CID 170742993
sodium nonadecan-5-yl sulfate
CID 175685922
potassium octan-2-yl sulfate
CID 101286744
sodium octadecan-5-yl sulfate
CID 172840129
azanium dodecan-2-yl sulfate
CID 141333110
calcium nonyl sulfate
CID 101286747
cobalt(2+);dodecyl sulfate
CID 87268751
disodium bis(hexadecyl sulfate)
CID 10394875

Frequently Asked Questions

What is the IUPAC name of lithium 1-undecoxybutyl sulfate?
The IUPAC name of lithium 1-undecoxybutyl sulfate (CID 88642702) is lithium 1-undecoxybutyl sulfate.
What is the SMILES notation for lithium 1-undecoxybutyl sulfate?
The canonical SMILES for lithium 1-undecoxybutyl sulfate is CCCCCCCCCCCOC(CCC)OS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 1-undecoxybutyl sulfate?
The InChIKey is PQLHWBFOWPSSNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H32O5S.Li/c1-3-5-6-7-8-9-10-11-12-14-19-15(13-4-2)20-21(16,17)18;/h15H,3-14H2,1-2H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of lithium 1-undecoxybutyl sulfate?
lithium 1-undecoxybutyl sulfate has a molecular weight of 330.42 g/mol, XLogP of 1.14, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-undecoxybutyl sulfate is sourced from PubChem (CID 88642702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).