[(4R)-4,8-dimethylnonyl] hydrogen sulfate

C11H24O4S — CID 24796508

IUPAC[(4R)-4,8-dimethylnonyl] hydrogen sulfate
SMILESCC(C)CCC[C@@H](C)CCCOS(=O)(=O)O
InChIInChI=1S/C11H24O4S/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/t11-/m1/s1
InChIKeyFCHHMBXKFHPMFQ-LLVKDONJSA-N
MW252.38 g/mol
LogP3.05
Rot. Bonds9

About [(4R)-4,8-dimethylnonyl] hydrogen sulfate

[(4R)-4,8-dimethylnonyl] hydrogen sulfate (PubChem CID 24796508) has the molecular formula C11H24O4S and a molecular weight of 252.38 g/mol. Its IUPAC name is [(4R)-4,8-dimethylnonyl] hydrogen sulfate.

Molecular Properties

Compound Name[(4R)-4,8-dimethylnonyl] hydrogen sulfate
PubChem CID24796508
Molecular FormulaC11H24O4S
Molecular Weight252.38 g/mol
Exact Mass252.14
IUPAC Name[(4R)-4,8-dimethylnonyl] hydrogen sulfate
SMILESCC(C)CCC[C@@H](C)CCCOS(=O)(=O)O
InChIInChI=1S/C11H24O4S/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/t11-/m1/s1
InChIKeyFCHHMBXKFHPMFQ-LLVKDONJSA-N
XLogP3.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium Tetradecyl Sulfate
CID 23665772
Sodium 2-ethylhexyl sulfate
CID 24181097
2-Ethylhexyl hydrogen sulfate
CID 31364
Tetradecyl hydrogen sulfate (ester)
CID 8771
Sodium isononyl sulfate
CID 23689129
(7-Ethyl-2-methylundecan-4-yl) sulfate;hydron
CID 173181972
2-Ethylhexyl sulfate(1-)
CID 498033
(7-Ethyl-2-methylundecan-4-yl) sulfate
CID 3711576
6-Methylheptyl Sulfate
CID 10353070
2,6-Dimethylheptyl hydrogen sulfate
CID 21630867
Sodium 2-butyloctyl sulfate
CID 23679910
Isodecyl sodium sulfate
CID 23668684

Frequently Asked Questions

What is the IUPAC name of [(4R)-4,8-dimethylnonyl] hydrogen sulfate?
The IUPAC name of [(4R)-4,8-dimethylnonyl] hydrogen sulfate (CID 24796508) is [(4R)-4,8-dimethylnonyl] hydrogen sulfate.
What is the SMILES notation for [(4R)-4,8-dimethylnonyl] hydrogen sulfate?
The canonical SMILES for [(4R)-4,8-dimethylnonyl] hydrogen sulfate is CC(C)CCC[C@@H](C)CCCOS(=O)(=O)O.
What is the InChIKey of [(4R)-4,8-dimethylnonyl] hydrogen sulfate?
The InChIKey is FCHHMBXKFHPMFQ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H24O4S/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/t11-/m1/s1.
What are the key properties of [(4R)-4,8-dimethylnonyl] hydrogen sulfate?
[(4R)-4,8-dimethylnonyl] hydrogen sulfate has a molecular weight of 252.38 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4,8-dimethylnonyl] hydrogen sulfate is sourced from PubChem (CID 24796508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).