[(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate

C10H20O3S — CID 125475581

IUPAC[(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate
SMILESC/C=C/C(CCOS(C)(=O)=O)C(C)C
InChIInChI=1S/C10H20O3S/c1-5-6-10(9(2)3)7-8-13-14(4,11)12/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InChIKeyXSJHNCTWUXSLGV-AATRIKPKSA-N
MW220.33 g/mol
LogP2.20
Rot. Bonds6

About [(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate

[(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate (PubChem CID 125475581) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is [(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate
PubChem CID125475581
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name[(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate
SMILESC/C=C/C(CCOS(C)(=O)=O)C(C)C
InChIInChI=1S/C10H20O3S/c1-5-6-10(9(2)3)7-8-13-14(4,11)12/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InChIKeyXSJHNCTWUXSLGV-AATRIKPKSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate?
The IUPAC name of [(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate (CID 125475581) is [(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate.
What is the SMILES notation for [(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate?
The canonical SMILES for [(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate is C/C=C/C(CCOS(C)(=O)=O)C(C)C.
What is the InChIKey of [(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate?
The InChIKey is XSJHNCTWUXSLGV-AATRIKPKSA-N. The full InChI is InChI=1S/C10H20O3S/c1-5-6-10(9(2)3)7-8-13-14(4,11)12/h5-6,9-10H,7-8H2,1-4H3/b6-5+.
What are the key properties of [(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate?
[(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate has a molecular weight of 220.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate is sourced from PubChem (CID 125475581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).