[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate

C19H30O2S — CID 100950641

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate
SMILESCc1cc(C)c(S(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(C)c1
InChIInChI=1S/C19H30O2S/c1-12(2)17-8-7-13(3)11-18(17)21-22(20)19-15(5)9-14(4)10-16(19)6/h9-10,12-13,17-18H,7-8,11H2,1-6H3/t13-,17+,18-,22?/m1/s1
InChIKeyXCRRFQNPUCDFDL-CULUAAHZSA-N
MW322.51 g/mol
LogP5.11
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate (PubChem CID 100950641) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate
PubChem CID100950641
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate
SMILESCc1cc(C)c(S(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(C)c1
InChIInChI=1S/C19H30O2S/c1-12(2)17-8-7-13(3)11-18(17)21-22(20)19-15(5)9-14(4)10-16(19)6/h9-10,12-13,17-18H,7-8,11H2,1-6H3/t13-,17+,18-,22?/m1/s1
InChIKeyXCRRFQNPUCDFDL-CULUAAHZSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate (CID 100950641) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate is Cc1cc(C)c(S(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(C)c1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate?
The InChIKey is XCRRFQNPUCDFDL-CULUAAHZSA-N. The full InChI is InChI=1S/C19H30O2S/c1-12(2)17-8-7-13(3)11-18(17)21-22(20)19-15(5)9-14(4)10-16(19)6/h9-10,12-13,17-18H,7-8,11H2,1-6H3/t13-,17+,18-,22?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate has a molecular weight of 322.51 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzenesulfinate is sourced from PubChem (CID 100950641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).