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

C16H23IO2S — CID 134935222

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)c1ccc(I)cc1
InChIInChI=1S/C16H23IO2S/c1-11(2)15-9-4-12(3)10-16(15)19-20(18)14-7-5-13(17)6-8-14/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15+,16-,20?/m1/s1
InChIKeyFOPLDYUSMMWSDN-DYULYYJYSA-N
MW406.33 g/mol
LogP4.79
Rot. Bonds4

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate (PubChem CID 134935222) has the molecular formula C16H23IO2S and a molecular weight of 406.33 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate
PubChem CID134935222
Molecular FormulaC16H23IO2S
Molecular Weight406.33 g/mol
Exact Mass406.05
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)c1ccc(I)cc1
InChIInChI=1S/C16H23IO2S/c1-11(2)15-9-4-12(3)10-16(15)19-20(18)14-7-5-13(17)6-8-14/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15+,16-,20?/m1/s1
InChIKeyFOPLDYUSMMWSDN-DYULYYJYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-furan-2-sulfinate
CID 10978536
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate
CID 10550180
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-ethanesulfinate
CID 178184208
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-trifluoromethanesulfinate
CID 11161606
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 4-(difluoromethoxy)-1H-benzimidazole-2-sulfinate
CID 90952184
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate (CID 134935222) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)c1ccc(I)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate?
The InChIKey is FOPLDYUSMMWSDN-DYULYYJYSA-N. The full InChI is InChI=1S/C16H23IO2S/c1-11(2)15-9-4-12(3)10-16(15)19-20(18)14-7-5-13(17)6-8-14/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15+,16-,20?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate has a molecular weight of 406.33 g/mol, XLogP of 4.79, 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] 4-iodobenzenesulfinate is sourced from PubChem (CID 134935222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).