[(2S)-2,6-dimethylheptyl] hydrogen sulfate

C9H20O4S — CID 11715738

IUPAC[(2S)-2,6-dimethylheptyl] hydrogen sulfate
SMILESCC(C)CCC[C@H](C)COS(=O)(=O)O
InChIInChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/t9-/m0/s1
InChIKeyLICTUMJMBMBMQH-VIFPVBQESA-N
MW224.32 g/mol
LogP2.27
Rot. Bonds7

About [(2S)-2,6-dimethylheptyl] hydrogen sulfate

[(2S)-2,6-dimethylheptyl] hydrogen sulfate (PubChem CID 11715738) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is [(2S)-2,6-dimethylheptyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2,6-dimethylheptyl] hydrogen sulfate
PubChem CID11715738
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name[(2S)-2,6-dimethylheptyl] hydrogen sulfate
SMILESCC(C)CCC[C@H](C)COS(=O)(=O)O
InChIInChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/t9-/m0/s1
InChIKeyLICTUMJMBMBMQH-VIFPVBQESA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.27
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

Sodium 2-ethylhexyl sulfate
CID 24181097
2-Ethylhexyl hydrogen sulfate
CID 31364
Tetradecyl hydrogen sulfate (ester)
CID 8771
Sodium isononyl sulfate
CID 23689129
6-Methylheptyl Sulfate
CID 10353070
2,6-Dimethylheptyl hydrogen sulfate
CID 21630867
Sodium 2-butyloctyl sulfate
CID 23679910
Isodecyl sodium sulfate
CID 23668684
2-Butyloctyl sulfate
CID 135398111
(2R)-2,6-dimethylheptyl hydrogen sulfate
CID 10263052
2-Ethylhexyl sulfate(1-)
CID 498033
7-Methyloctyl hydrogen sulfate
CID 161542

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,6-dimethylheptyl] hydrogen sulfate?
The IUPAC name of [(2S)-2,6-dimethylheptyl] hydrogen sulfate (CID 11715738) is [(2S)-2,6-dimethylheptyl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2,6-dimethylheptyl] hydrogen sulfate?
The canonical SMILES for [(2S)-2,6-dimethylheptyl] hydrogen sulfate is CC(C)CCC[C@H](C)COS(=O)(=O)O.
What is the InChIKey of [(2S)-2,6-dimethylheptyl] hydrogen sulfate?
The InChIKey is LICTUMJMBMBMQH-VIFPVBQESA-N. The full InChI is InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/t9-/m0/s1.
What are the key properties of [(2S)-2,6-dimethylheptyl] hydrogen sulfate?
[(2S)-2,6-dimethylheptyl] hydrogen sulfate has a molecular weight of 224.32 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,6-dimethylheptyl] hydrogen sulfate is sourced from PubChem (CID 11715738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).