2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate

C24H30O6S2 — CID 10972848

IUPAC2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2CC=CC[C@H]2CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H30O6S2/c1-19-7-11-23(12-8-19)31(25,26)29-17-15-21-5-3-4-6-22(21)16-18-30-32(27,28)24-13-9-20(2)10-14-24/h3-4,7-14,21-22H,5-6,15-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyDBMLPPXPPUVVQZ-VXKWHMMOSA-N
MW478.63 g/mol
LogP4.78
Rot. Bonds10

About 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate

2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 10972848) has the molecular formula C24H30O6S2 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
PubChem CID10972848
Molecular FormulaC24H30O6S2
Molecular Weight478.63 g/mol
Exact Mass478.15
IUPAC Name2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2CC=CC[C@H]2CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H30O6S2/c1-19-7-11-23(12-8-19)31(25,26)29-17-15-21-5-3-4-6-22(21)16-18-30-32(27,28)24-13-9-20(2)10-14-24/h3-4,7-14,21-22H,5-6,15-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyDBMLPPXPPUVVQZ-VXKWHMMOSA-N
XLogP4.78
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate
CID 86707287
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate (CID 10972848) is 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H]2CC=CC[C@H]2CCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is DBMLPPXPPUVVQZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H30O6S2/c1-19-7-11-23(12-8-19)31(25,26)29-17-15-21-5-3-4-6-22(21)16-18-30-32(27,28)24-13-9-20(2)10-14-24/h3-4,7-14,21-22H,5-6,15-18H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate?
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 478.63 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10972848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).