(1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

C17H21ClO5S — CID 10384692

IUPAC(1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC[C@@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](S(=O)(=O)c1ccc(Cl)cc1)O2
InChIInChI=1S/C17H21ClO5S/c1-16-11-9-12-4-2-3-10-17(12,23-22-16)15(21-16)24(19,20)14-7-5-13(18)6-8-14/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15-,16+,17+/m1/s1
InChIKeyJRGWNBXEXSDGEC-VZEFYGNVSA-N
MW372.87 g/mol
LogP3.86
Rot. Bonds2

About (1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

(1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (PubChem CID 10384692) has the molecular formula C17H21ClO5S and a molecular weight of 372.87 g/mol. Its IUPAC name is (1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.

Molecular Properties

Compound Name(1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
PubChem CID10384692
Molecular FormulaC17H21ClO5S
Molecular Weight372.87 g/mol
Exact Mass372.08
IUPAC Name(1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC[C@@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](S(=O)(=O)c1ccc(Cl)cc1)O2
InChIInChI=1S/C17H21ClO5S/c1-16-11-9-12-4-2-3-10-17(12,23-22-16)15(21-16)24(19,20)14-7-5-13(18)6-8-14/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15-,16+,17+/m1/s1
InChIKeyJRGWNBXEXSDGEC-VZEFYGNVSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 53.86
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 (1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The IUPAC name of (1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (CID 10384692) is (1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.
What is the SMILES notation for (1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The canonical SMILES for (1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is C[C@@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](S(=O)(=O)c1ccc(Cl)cc1)O2.
What is the InChIKey of (1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The InChIKey is JRGWNBXEXSDGEC-VZEFYGNVSA-N. The full InChI is InChI=1S/C17H21ClO5S/c1-16-11-9-12-4-2-3-10-17(12,23-22-16)15(21-16)24(19,20)14-7-5-13(18)6-8-14/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15-,16+,17+/m1/s1.
What are the key properties of (1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
(1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane has a molecular weight of 372.87 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is sourced from PubChem (CID 10384692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).