[(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate

C9H20O4S — CID 58246593

IUPAC[(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate
SMILESCOC(C)(C)C[C@H](C)COS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-8(6-9(2,3)12-4)7-13-14(5,10)11/h8H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyLWPSBAORXJJZRP-QMMMGPOBSA-N
MW224.32 g/mol
LogP1.41
Rot. Bonds6

About [(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate

[(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate (PubChem CID 58246593) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is [(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate
PubChem CID58246593
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name[(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate
SMILESCOC(C)(C)C[C@H](C)COS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-8(6-9(2,3)12-4)7-13-14(5,10)11/h8H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyLWPSBAORXJJZRP-QMMMGPOBSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate?
The IUPAC name of [(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate (CID 58246593) is [(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate.
What is the SMILES notation for [(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate?
The canonical SMILES for [(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate is COC(C)(C)C[C@H](C)COS(C)(=O)=O.
What is the InChIKey of [(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate?
The InChIKey is LWPSBAORXJJZRP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20O4S/c1-8(6-9(2,3)12-4)7-13-14(5,10)11/h8H,6-7H2,1-5H3/t8-/m0/s1.
What are the key properties of [(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate?
[(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate has a molecular weight of 224.32 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate is sourced from PubChem (CID 58246593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).