[(2R)-4-methylpentan-2-yl] methanesulfonate

C7H16O3S — CID 121378285

IUPAC[(2R)-4-methylpentan-2-yl] methanesulfonate
SMILESCC(C)C[C@@H](C)OS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-6(2)5-7(3)10-11(4,8)9/h6-7H,5H2,1-4H3/t7-/m1/s1
InChIKeyNZQZQJLZTDCMDP-SSDOTTSWSA-N
MW180.27 g/mol
LogP1.40
Rot. Bonds4

About [(2R)-4-methylpentan-2-yl] methanesulfonate

[(2R)-4-methylpentan-2-yl] methanesulfonate (PubChem CID 121378285) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is [(2R)-4-methylpentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-4-methylpentan-2-yl] methanesulfonate
PubChem CID121378285
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name[(2R)-4-methylpentan-2-yl] methanesulfonate
SMILESCC(C)C[C@@H](C)OS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-6(2)5-7(3)10-11(4,8)9/h6-7H,5H2,1-4H3/t7-/m1/s1
InChIKeyNZQZQJLZTDCMDP-SSDOTTSWSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(2R)-4-methylpentan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-4-methylpentan-2-yl] methanesulfonate (CID 121378285) is [(2R)-4-methylpentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-4-methylpentan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-4-methylpentan-2-yl] methanesulfonate is CC(C)C[C@@H](C)OS(C)(=O)=O.
What is the InChIKey of [(2R)-4-methylpentan-2-yl] methanesulfonate?
The InChIKey is NZQZQJLZTDCMDP-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H16O3S/c1-6(2)5-7(3)10-11(4,8)9/h6-7H,5H2,1-4H3/t7-/m1/s1.
What are the key properties of [(2R)-4-methylpentan-2-yl] methanesulfonate?
[(2R)-4-methylpentan-2-yl] methanesulfonate has a molecular weight of 180.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methylpentan-2-yl] methanesulfonate is sourced from PubChem (CID 121378285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).