sodium;methane;2-(2-methylbutoxy)ethyl sulfate

C11H31NaO5S — CID 161331951

IUPACsodium;methane;2-(2-methylbutoxy)ethyl sulfate
SMILESC.C.C.C.CCC(C)COCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H16O5S.4CH4.Na/c1-3-7(2)6-11-4-5-12-13(8,9)10;;;;;/h7H,3-6H2,1-2H3,(H,8,9,10);4*1H4;/q;;;;;+1/p-1
InChIKeyLZDGNPDTYOJTOY-UHFFFAOYSA-M
MW298.42 g/mol
LogP0.07
Rot. Bonds7

About sodium;methane;2-(2-methylbutoxy)ethyl sulfate

sodium;methane;2-(2-methylbutoxy)ethyl sulfate (PubChem CID 161331951) has the molecular formula C11H31NaO5S and a molecular weight of 298.42 g/mol. Its IUPAC name is sodium;methane;2-(2-methylbutoxy)ethyl sulfate.

Molecular Properties

Compound Namesodium;methane;2-(2-methylbutoxy)ethyl sulfate
PubChem CID161331951
Molecular FormulaC11H31NaO5S
Molecular Weight298.42 g/mol
Exact Mass298.18
IUPAC Namesodium;methane;2-(2-methylbutoxy)ethyl sulfate
SMILESC.C.C.C.CCC(C)COCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H16O5S.4CH4.Na/c1-3-7(2)6-11-4-5-12-13(8,9)10;;;;;/h7H,3-6H2,1-2H3,(H,8,9,10);4*1H4;/q;;;;;+1/p-1
InChIKeyLZDGNPDTYOJTOY-UHFFFAOYSA-M
XLogP0.07
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 50.07
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'}

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Related Compounds

sodium 2-propoxyethyl sulfate
CID 101475509
sodium 2-[2-[1-[1-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 132838718
sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 102426084
sodium 2-[2-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 175684704
4-(2-methylbutoxy)butyl methanesulfonate
CID 91199402
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
sodium 2-(2-tridecan-2-yloxyethoxy)ethyl sulfate
CID 118608280
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
sodium 4-methyldodecyl sulfate
CID 58340697
2-methyl-1-(2-methylbutoxy)butane
CID 4584641
3-methyldecyl sulfate
CID 24796516
2-tridecoxyethyl sulfate
CID 123176891

Frequently Asked Questions

What is the IUPAC name of sodium;methane;2-(2-methylbutoxy)ethyl sulfate?
The IUPAC name of sodium;methane;2-(2-methylbutoxy)ethyl sulfate (CID 161331951) is sodium;methane;2-(2-methylbutoxy)ethyl sulfate.
What is the SMILES notation for sodium;methane;2-(2-methylbutoxy)ethyl sulfate?
The canonical SMILES for sodium;methane;2-(2-methylbutoxy)ethyl sulfate is C.C.C.C.CCC(C)COCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;methane;2-(2-methylbutoxy)ethyl sulfate?
The InChIKey is LZDGNPDTYOJTOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O5S.4CH4.Na/c1-3-7(2)6-11-4-5-12-13(8,9)10;;;;;/h7H,3-6H2,1-2H3,(H,8,9,10);4*1H4;/q;;;;;+1/p-1.
What are the key properties of sodium;methane;2-(2-methylbutoxy)ethyl sulfate?
sodium;methane;2-(2-methylbutoxy)ethyl sulfate has a molecular weight of 298.42 g/mol, XLogP of 0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methane;2-(2-methylbutoxy)ethyl sulfate is sourced from PubChem (CID 161331951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).