[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate

C23H31IO4S — CID 14686516

IUPAC[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C23H31IO4S/c1-17(2)22-15-12-19(4)16-23(22)27-24(20-8-6-5-7-9-20)28-29(25,26)21-13-10-18(3)11-14-21/h5-11,13-14,17,19,22-23H,12,15-16H2,1-4H3/t19-,22+,23-/m0/s1
InChIKeyHINQJNHGIBWAJS-PMOQBDJRSA-N
MW530.47 g/mol
LogP6.38
Rot. Bonds7

About [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate

[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 14686516) has the molecular formula C23H31IO4S and a molecular weight of 530.47 g/mol. Its IUPAC name is [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
PubChem CID14686516
Molecular FormulaC23H31IO4S
Molecular Weight530.47 g/mol
Exact Mass530.10
IUPAC Name[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C23H31IO4S/c1-17(2)22-15-12-19(4)16-23(22)27-24(20-8-6-5-7-9-20)28-29(25,26)21-13-10-18(3)11-14-21/h5-11,13-14,17,19,22-23H,12,15-16H2,1-4H3/t19-,22+,23-/m0/s1
InChIKeyHINQJNHGIBWAJS-PMOQBDJRSA-N
XLogP6.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

Benzenepropanol, gamma-phenyl-, 1-(4-methylbenzenesulfonate)
CID 22225869
(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
(1R,2S,5R)-(-)-Menthyl (S)-p-toluenesulfinate
CID 329519
5-Tert-butyl-2-phenylcyclohexyl 4-methylbenzenesulfonate
CID 420294
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfonate
CID 5337675
2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfonate
CID 586629
(S)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 4-methylbenzenesulfinate
CID 10613745
1-Phenylpropan-2-yl 4-methylbenzene-1-sulfonate
CID 12568542
4-t-Butylcyclohexyl para-toluenesulfonate
CID 12602932
[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate
CID 3246441
(6-Hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate
CID 2825179
Cyclohexane-1,4-diyl bis(4-methylbenzenesulfonate)
CID 265410

Frequently Asked Questions

What is the IUPAC name of [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate (CID 14686516) is [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc2)cc1.
What is the InChIKey of [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is HINQJNHGIBWAJS-PMOQBDJRSA-N. The full InChI is InChI=1S/C23H31IO4S/c1-17(2)22-15-12-19(4)16-23(22)27-24(20-8-6-5-7-9-20)28-29(25,26)21-13-10-18(3)11-14-21/h5-11,13-14,17,19,22-23H,12,15-16H2,1-4H3/t19-,22+,23-/m0/s1.
What are the key properties of [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate?
[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 530.47 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14686516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).