6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]

C20H25ClO5S — CID 46210513

IUPAC6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(CS(=O)(=O)c2ccc(Cl)cc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H25ClO5S/c1-19(12-27(22,23)18-4-2-17(21)3-5-18)11-24-20(26-25-19)15-7-13-6-14(9-15)10-16(20)8-13/h2-5,13-16H,6-12H2,1H3
InChIKeyJUPJSXPNDAZGMD-UHFFFAOYSA-N
MW412.94 g/mol
LogP4.00
Rot. Bonds3

About 6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]

6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 46210513) has the molecular formula C20H25ClO5S and a molecular weight of 412.94 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID46210513
Molecular FormulaC20H25ClO5S
Molecular Weight412.94 g/mol
Exact Mass412.11
IUPAC Name6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(CS(=O)(=O)c2ccc(Cl)cc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H25ClO5S/c1-19(12-27(22,23)18-4-2-17(21)3-5-18)11-24-20(26-25-19)15-7-13-6-14(9-15)10-16(20)8-13/h2-5,13-16H,6-12H2,1H3
InChIKeyJUPJSXPNDAZGMD-UHFFFAOYSA-N
XLogP4.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] (CID 46210513) is 6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] is CC1(CS(=O)(=O)c2ccc(Cl)cc2)COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is JUPJSXPNDAZGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO5S/c1-19(12-27(22,23)18-4-2-17(21)3-5-18)11-24-20(26-25-19)15-7-13-6-14(9-15)10-16(20)8-13/h2-5,13-16H,6-12H2,1H3.
What are the key properties of 6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 412.94 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfonylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 46210513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).