sodium 2-propoxyethyl sulfate

C5H11NaO5S — CID 101475509

IUPACsodium 2-propoxyethyl sulfate
SMILESCCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O5S.Na/c1-2-3-9-4-5-10-11(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyINYKPTZQMFFIJM-UHFFFAOYSA-M
MW206.19 g/mol
LogP-3.11
Rot. Bonds6

About sodium 2-propoxyethyl sulfate

sodium 2-propoxyethyl sulfate (PubChem CID 101475509) has the molecular formula C5H11NaO5S and a molecular weight of 206.19 g/mol. Its IUPAC name is sodium 2-propoxyethyl sulfate.

Molecular Properties

Compound Namesodium 2-propoxyethyl sulfate
PubChem CID101475509
Molecular FormulaC5H11NaO5S
Molecular Weight206.19 g/mol
Exact Mass206.02
IUPAC Namesodium 2-propoxyethyl sulfate
SMILESCCCOCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O5S.Na/c1-2-3-9-4-5-10-11(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyINYKPTZQMFFIJM-UHFFFAOYSA-M
XLogP-3.11
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-3.11
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium 2-propoxyethyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl sulfate
CID 20775345
2-tridecoxyethyl sulfate
CID 123176891
2-octoxyethyl sulfate
CID 59378503
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
sodium 12-butoxydodecyl sulfate
CID 170847606
sodium 4-decoxybutyl sulfate
CID 23689434
sodium 2-(2-tridecan-2-yloxyethoxy)ethyl sulfate
CID 118608280
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium tetradecyl sulfate
CID 23665770

Frequently Asked Questions

What is the IUPAC name of sodium 2-propoxyethyl sulfate?
The IUPAC name of sodium 2-propoxyethyl sulfate (CID 101475509) is sodium 2-propoxyethyl sulfate.
What is the SMILES notation for sodium 2-propoxyethyl sulfate?
The canonical SMILES for sodium 2-propoxyethyl sulfate is CCCOCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-propoxyethyl sulfate?
The InChIKey is INYKPTZQMFFIJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O5S.Na/c1-2-3-9-4-5-10-11(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-propoxyethyl sulfate?
sodium 2-propoxyethyl sulfate has a molecular weight of 206.19 g/mol, XLogP of -3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-propoxyethyl sulfate is sourced from PubChem (CID 101475509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).