[(2R)-2,6-dimethylheptyl] sulfate

C9H19O4S- — CID 44575331

IUPAC[(2R)-2,6-dimethylheptyl] 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)/p-1/t9-/m1/s1
InChIKeyLICTUMJMBMBMQH-SECBINFHSA-M
MW223.31 g/mol
LogP1.93
Rot. Bonds7

About [(2R)-2,6-dimethylheptyl] sulfate

[(2R)-2,6-dimethylheptyl] sulfate (PubChem CID 44575331) has the molecular formula C9H19O4S- and a molecular weight of 223.31 g/mol. Its IUPAC name is [(2R)-2,6-dimethylheptyl] sulfate.

Molecular Properties

Compound Name[(2R)-2,6-dimethylheptyl] sulfate
PubChem CID44575331
Molecular FormulaC9H19O4S-
Molecular Weight223.31 g/mol
Exact Mass223.10
IUPAC Name[(2R)-2,6-dimethylheptyl] 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)/p-1/t9-/m1/s1
InChIKeyLICTUMJMBMBMQH-SECBINFHSA-M
XLogP1.93
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,6-dimethylheptyl] sulfate?
The IUPAC name of [(2R)-2,6-dimethylheptyl] sulfate (CID 44575331) is [(2R)-2,6-dimethylheptyl] sulfate.
What is the SMILES notation for [(2R)-2,6-dimethylheptyl] sulfate?
The canonical SMILES for [(2R)-2,6-dimethylheptyl] sulfate is CC(C)CCC[C@@H](C)COS(=O)(=O)[O-].
What is the InChIKey of [(2R)-2,6-dimethylheptyl] sulfate?
The InChIKey is LICTUMJMBMBMQH-SECBINFHSA-M. 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)/p-1/t9-/m1/s1.
What are the key properties of [(2R)-2,6-dimethylheptyl] sulfate?
[(2R)-2,6-dimethylheptyl] sulfate has a molecular weight of 223.31 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,6-dimethylheptyl] sulfate is sourced from PubChem (CID 44575331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).