(8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate

C12H16Cl2O3S — CID 545425

IUPAC(8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate
SMILESCC(C)(C)S(=O)(=O)OC1C2C3C2C3C2C1C2(Cl)Cl
InChIInChI=1S/C12H16Cl2O3S/c1-11(2,3)18(15,16)17-10-7-4-5(7)6(4)8-9(10)12(8,13)14/h4-10H,1-3H3
InChIKeyCMFAOSDVKYPCLC-UHFFFAOYSA-N
MW311.23 g/mol
LogP2.43
Rot. Bonds2

About (8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate

(8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate (PubChem CID 545425) has the molecular formula C12H16Cl2O3S and a molecular weight of 311.23 g/mol. Its IUPAC name is (8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate.

Molecular Properties

Compound Name(8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate
PubChem CID545425
Molecular FormulaC12H16Cl2O3S
Molecular Weight311.23 g/mol
Exact Mass310.02
IUPAC Name(8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate
SMILESCC(C)(C)S(=O)(=O)OC1C2C3C2C3C2C1C2(Cl)Cl
InChIInChI=1S/C12H16Cl2O3S/c1-11(2,3)18(15,16)17-10-7-4-5(7)6(4)8-9(10)12(8,13)14/h4-10H,1-3H3
InChIKeyCMFAOSDVKYPCLC-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate?
The IUPAC name of (8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate (CID 545425) is (8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate.
What is the SMILES notation for (8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate?
The canonical SMILES for (8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate is CC(C)(C)S(=O)(=O)OC1C2C3C2C3C2C1C2(Cl)Cl.
What is the InChIKey of (8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate?
The InChIKey is CMFAOSDVKYPCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O3S/c1-11(2,3)18(15,16)17-10-7-4-5(7)6(4)8-9(10)12(8,13)14/h4-10H,1-3H3.
What are the key properties of (8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate?
(8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate has a molecular weight of 311.23 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dichloro-6-tetracyclo[5.1.0.02,4.03,5]octanyl) 2-methylpropane-2-sulfonate is sourced from PubChem (CID 545425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).