3,7,11,15-tetramethylhexadecyl hydrogen sulfate

C20H42O4S — CID 20659550

IUPAC3,7,11,15-tetramethylhexadecyl hydrogen sulfate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOS(=O)(=O)O
InChIInChI=1S/C20H42O4S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h17-20H,6-16H2,1-5H3,(H,21,22,23)
InChIKeyLEXGYBCHKRGQLG-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.27
Rot. Bonds16

About 3,7,11,15-tetramethylhexadecyl hydrogen sulfate

3,7,11,15-tetramethylhexadecyl hydrogen sulfate (PubChem CID 20659550) has the molecular formula C20H42O4S and a molecular weight of 378.62 g/mol. Its IUPAC name is 3,7,11,15-tetramethylhexadecyl hydrogen sulfate.

Molecular Properties

Compound Name3,7,11,15-tetramethylhexadecyl hydrogen sulfate
PubChem CID20659550
Molecular FormulaC20H42O4S
Molecular Weight378.62 g/mol
Exact Mass378.28
IUPAC Name3,7,11,15-tetramethylhexadecyl hydrogen sulfate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOS(=O)(=O)O
InChIInChI=1S/C20H42O4S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h17-20H,6-16H2,1-5H3,(H,21,22,23)
InChIKeyLEXGYBCHKRGQLG-UHFFFAOYSA-N
XLogP6.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyloctyl methanesulfonate
CID 77230634
6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
azane;6-methylheptyl hydrogen sulfate;hydrate
CID 175169706
sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate
CID 160574165
(2S,6S)-6,10-dimethylundecan-2-ol
CID 92938997
1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
CID 58682905
tris(3,7,11-trimethyldodecyl) phosphate
CID 54444487
[(2R)-2,6-dimethylheptyl] sulfate
CID 44575331
iodo 6,10,14-trimethylpentadecyl sulfate
CID 118398305
ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate
CID 173151092
2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate
CID 175358776
3-propan-2-ylheptyl hydrogen sulfate
CID 154505516

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15-tetramethylhexadecyl hydrogen sulfate?
The IUPAC name of 3,7,11,15-tetramethylhexadecyl hydrogen sulfate (CID 20659550) is 3,7,11,15-tetramethylhexadecyl hydrogen sulfate.
What is the SMILES notation for 3,7,11,15-tetramethylhexadecyl hydrogen sulfate?
The canonical SMILES for 3,7,11,15-tetramethylhexadecyl hydrogen sulfate is CC(C)CCCC(C)CCCC(C)CCCC(C)CCOS(=O)(=O)O.
What is the InChIKey of 3,7,11,15-tetramethylhexadecyl hydrogen sulfate?
The InChIKey is LEXGYBCHKRGQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h17-20H,6-16H2,1-5H3,(H,21,22,23).
What are the key properties of 3,7,11,15-tetramethylhexadecyl hydrogen sulfate?
3,7,11,15-tetramethylhexadecyl hydrogen sulfate has a molecular weight of 378.62 g/mol, XLogP of 6.27, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15-tetramethylhexadecyl hydrogen sulfate is sourced from PubChem (CID 20659550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).