(4-Propan-2-ylidenecyclohexyl) methanesulfonate

C10H18O3S — CID 101694892

IUPAC(4-propan-2-ylidenecyclohexyl) methanesulfonate
SMILESCC(=C1CCC(CC1)OS(=O)(=O)C)C
InChIInChI=1S/C10H18O3S/c1-8(2)9-4-6-10(7-5-9)13-14(3,11)12/h10H,4-7H2,1-3H3
InChIKeyFGDVMSTUDSFBJL-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.00
Rot. Bonds2

About (4-Propan-2-ylidenecyclohexyl) methanesulfonate

(4-Propan-2-ylidenecyclohexyl) methanesulfonate (PubChem CID 101694892) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (4-propan-2-ylidenecyclohexyl) methanesulfonate.

Molecular Properties

Compound Name(4-Propan-2-ylidenecyclohexyl) methanesulfonate
PubChem CID101694892
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(4-propan-2-ylidenecyclohexyl) methanesulfonate
SMILESCC(=C1CCC(CC1)OS(=O)(=O)C)C
InChIInChI=1S/C10H18O3S/c1-8(2)9-4-6-10(7-5-9)13-14(3,11)12/h10H,4-7H2,1-3H3
InChIKeyFGDVMSTUDSFBJL-UHFFFAOYSA-N
XLogP2.00
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity308

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.00
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 (4-Propan-2-ylidenecyclohexyl) methanesulfonate?
The IUPAC name of (4-Propan-2-ylidenecyclohexyl) methanesulfonate (CID 101694892) is (4-propan-2-ylidenecyclohexyl) methanesulfonate.
What is the SMILES notation for (4-Propan-2-ylidenecyclohexyl) methanesulfonate?
The canonical SMILES for (4-Propan-2-ylidenecyclohexyl) methanesulfonate is CC(=C1CCC(CC1)OS(=O)(=O)C)C.
What is the InChIKey of (4-Propan-2-ylidenecyclohexyl) methanesulfonate?
The InChIKey is FGDVMSTUDSFBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-8(2)9-4-6-10(7-5-9)13-14(3,11)12/h10H,4-7H2,1-3H3.
What are the key properties of (4-Propan-2-ylidenecyclohexyl) methanesulfonate?
(4-Propan-2-ylidenecyclohexyl) methanesulfonate has a molecular weight of 218.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-Propan-2-ylidenecyclohexyl) methanesulfonate is sourced from PubChem (CID 101694892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).