[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate

C12H16O3S — CID 175398336

IUPAC[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate
SMILESC=C(C)C[C@@H](C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-10(2)9-11(3)15-16(13,14)12-7-5-4-6-8-12/h4-8,11H,1,9H2,2-3H3/t11-/m1/s1
InChIKeyGDWRGPBFNDEPBK-LLVKDONJSA-N
MW240.32 g/mol
LogP2.75
Rot. Bonds5

About [(2R)-4-methylpent-4-en-2-yl] benzenesulfonate

[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate (PubChem CID 175398336) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is [(2R)-4-methylpent-4-en-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate
PubChem CID175398336
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate
SMILESC=C(C)C[C@@H](C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-10(2)9-11(3)15-16(13,14)12-7-5-4-6-8-12/h4-8,11H,1,9H2,2-3H3/t11-/m1/s1
InChIKeyGDWRGPBFNDEPBK-LLVKDONJSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.75
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 [(2R)-4-methylpent-4-en-2-yl] benzenesulfonate?
The IUPAC name of [(2R)-4-methylpent-4-en-2-yl] benzenesulfonate (CID 175398336) is [(2R)-4-methylpent-4-en-2-yl] benzenesulfonate.
What is the SMILES notation for [(2R)-4-methylpent-4-en-2-yl] benzenesulfonate?
The canonical SMILES for [(2R)-4-methylpent-4-en-2-yl] benzenesulfonate is C=C(C)C[C@@H](C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R)-4-methylpent-4-en-2-yl] benzenesulfonate?
The InChIKey is GDWRGPBFNDEPBK-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O3S/c1-10(2)9-11(3)15-16(13,14)12-7-5-4-6-8-12/h4-8,11H,1,9H2,2-3H3/t11-/m1/s1.
What are the key properties of [(2R)-4-methylpent-4-en-2-yl] benzenesulfonate?
[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate has a molecular weight of 240.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methylpent-4-en-2-yl] benzenesulfonate is sourced from PubChem (CID 175398336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).