2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate

C20H34O7S — CID 159649106

IUPAC2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate
SMILESCCOC(COS(=O)(=O)OOc1ccccc1CCCCCC(C)C)OCC
InChIInChI=1S/C20H34O7S/c1-5-23-20(24-6-2)16-25-28(21,22)27-26-19-15-11-10-14-18(19)13-9-7-8-12-17(3)4/h10-11,14-15,17,20H,5-9,12-13,16H2,1-4H3
InChIKeyMRILCXWJOJSABZ-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.42
Rot. Bonds16

About 2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate

2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate (PubChem CID 159649106) has the molecular formula C20H34O7S and a molecular weight of 418.55 g/mol. Its IUPAC name is 2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate.

Molecular Properties

Compound Name2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate
PubChem CID159649106
Molecular FormulaC20H34O7S
Molecular Weight418.55 g/mol
Exact Mass418.20
IUPAC Name2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate
SMILESCCOC(COS(=O)(=O)OOc1ccccc1CCCCCC(C)C)OCC
InChIInChI=1S/C20H34O7S/c1-5-23-20(24-6-2)16-25-28(21,22)27-26-19-15-11-10-14-18(19)13-9-7-8-12-17(3)4/h10-11,14-15,17,20H,5-9,12-13,16H2,1-4H3
InChIKeyMRILCXWJOJSABZ-UHFFFAOYSA-N
XLogP4.42
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

7-methyloctyl 2-(7-methyloctyl)benzenesulfonate
CID 174325907
bis([2-(7-methyloctyl)phenoxy]-dioxido-sulfanylidene-λ5-phosphane);molybdenum(4+)
CID 142755558
bis(bis[2-(6-methylheptyl)phenyl] phosphate);nickel(2+)
CID 88827177
2-(10-methylundecyl)benzenesulfonic acid
CID 14767697
2-[2-(2,2-diethoxyethoxy)phenyl]ethanol
CID 58168566
2-(5-methylhexyl)benzenesulfonic acid
CID 6455580
1-(2-dodecylphenoxy)ethanol
CID 175113805
bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane
CID 156693221
4-[2-(2-methylpropoxy)phenyl]butan-1-amine
CID 83932463
2-(6-methylheptyl)benzoic acid
CID 23133407
1-decyl-2-(6-octoxyheptoxy)benzene
CID 57153605
2,6-bis(6-methylheptyl)phenol
CID 14252215

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate?
The IUPAC name of 2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate (CID 159649106) is 2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate.
What is the SMILES notation for 2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate?
The canonical SMILES for 2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate is CCOC(COS(=O)(=O)OOc1ccccc1CCCCCC(C)C)OCC.
What is the InChIKey of 2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate?
The InChIKey is MRILCXWJOJSABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O7S/c1-5-23-20(24-6-2)16-25-28(21,22)27-26-19-15-11-10-14-18(19)13-9-7-8-12-17(3)4/h10-11,14-15,17,20H,5-9,12-13,16H2,1-4H3.
What are the key properties of 2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate?
2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate has a molecular weight of 418.55 g/mol, XLogP of 4.42, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate is sourced from PubChem (CID 159649106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).