[(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene

C24H30O3S — CID 10572967

IUPAC[(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O/C=C(/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H30O3S/c1-18(2)22-15-14-19(3)16-23(22)27-17-24(20-10-6-4-7-11-20)28(25,26)21-12-8-5-9-13-21/h4-13,17-19,22-23H,14-16H2,1-3H3/b24-17-/t19-,22+,23-/m1/s1
InChIKeyMSYSVPSAHZKALX-WWFIDFIQSA-N
MW398.57 g/mol
LogP5.94
Rot. Bonds6

About [(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene

[(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene (PubChem CID 10572967) has the molecular formula C24H30O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is [(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene.

Molecular Properties

Compound Name[(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene
PubChem CID10572967
Molecular FormulaC24H30O3S
Molecular Weight398.57 g/mol
Exact Mass398.19
IUPAC Name[(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O/C=C(/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H30O3S/c1-18(2)22-15-14-19(3)16-23(22)27-17-24(20-10-6-4-7-11-20)28(25,26)21-12-8-5-9-13-21/h4-13,17-19,22-23H,14-16H2,1-3H3/b24-17-/t19-,22+,23-/m1/s1
InChIKeyMSYSVPSAHZKALX-WWFIDFIQSA-N
XLogP5.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
CID 44318772
(4S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
CID 44318986
(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
[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate
CID 3246441
l-Menthyl p-toluenesulfonate
CID 2255984
(5-methyl-2-propan-2-ylcyclohexyl) (S)-4-methylbenzenesulfinate
CID 11483270
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfinate
CID 12232163

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene?
The IUPAC name of [(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene (CID 10572967) is [(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene.
What is the SMILES notation for [(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene?
The canonical SMILES for [(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O/C=C(/c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene?
The InChIKey is MSYSVPSAHZKALX-WWFIDFIQSA-N. The full InChI is InChI=1S/C24H30O3S/c1-18(2)22-15-14-19(3)16-23(22)27-17-24(20-10-6-4-7-11-20)28(25,26)21-12-8-5-9-13-21/h4-13,17-19,22-23H,14-16H2,1-3H3/b24-17-/t19-,22+,23-/m1/s1.
What are the key properties of [(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene?
[(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene has a molecular weight of 398.57 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene is sourced from PubChem (CID 10572967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).