[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate

C32H46O6S2Se2 — CID 10818841

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OS(=O)(=O)c1ccccc1[Se][Se]c1ccccc1S(=O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C32H46O6S2Se2/c1-21(2)25-17-15-23(5)19-27(25)37-39(33,34)29-11-7-9-13-31(29)41-42-32-14-10-8-12-30(32)40(35,36)38-28-20-24(6)16-18-26(28)22(3)4/h7-14,21-28H,15-20H2,1-6H3/t23-,24-,25+,26+,27-,28-/m0/s1
InChIKeyRRONRHMMGBJIFN-HTZRZULMSA-N
MW748.77 g/mol
LogP5.29
Rot. Bonds11

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate (PubChem CID 10818841) has the molecular formula C32H46O6S2Se2 and a molecular weight of 748.77 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate
PubChem CID10818841
Molecular FormulaC32H46O6S2Se2
Molecular Weight748.77 g/mol
Exact Mass750.11
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OS(=O)(=O)c1ccccc1[Se][Se]c1ccccc1S(=O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C32H46O6S2Se2/c1-21(2)25-17-15-23(5)19-27(25)37-39(33,34)29-11-7-9-13-31(29)41-42-32-14-10-8-12-30(32)40(35,36)38-28-20-24(6)16-18-26(28)22(3)4/h7-14,21-28H,15-20H2,1-6H3/t23-,24-,25+,26+,27-,28-/m0/s1
InChIKeyRRONRHMMGBJIFN-HTZRZULMSA-N
XLogP5.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.77
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate with MolForge

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Related Compounds

(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfonate
CID 5337675
2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfonate
CID 586629
l-Menthyl p-toluenesulfonate
CID 2255984
Menthyl benzenesulfinate
CID 12264372
4,4'-Ditosyloxy isopropylidene dicyclohexane
CID 19856996
5-Methyl-2-(propan-2-yl)cyclohexyl benzenesulfonate
CID 285420
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfinate
CID 12264374
[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 14686516
Menthyl p-iodobenzenesulphinate
CID 129654404
4,4'-Ditosyloxy-1,1'-bicyclohexane
CID 129821383
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate
CID 134935222
(4-Tert-butylcyclohexyl) benzenesulfonate
CID 139190497

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate (CID 10818841) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OS(=O)(=O)c1ccccc1[Se][Se]c1ccccc1S(=O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate?
The InChIKey is RRONRHMMGBJIFN-HTZRZULMSA-N. The full InChI is InChI=1S/C32H46O6S2Se2/c1-21(2)25-17-15-23(5)19-27(25)37-39(33,34)29-11-7-9-13-31(29)41-42-32-14-10-8-12-30(32)40(35,36)38-28-20-24(6)16-18-26(28)22(3)4/h7-14,21-28H,15-20H2,1-6H3/t23-,24-,25+,26+,27-,28-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate has a molecular weight of 748.77 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylphenyl]diselanyl]benzenesulfonate is sourced from PubChem (CID 10818841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).