[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate

C24H30O7S2 — CID 165353107

IUPAC[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)CCCCCCC2=O)cc1
InChIInChI=1S/C24H30O7S2/c1-19-8-12-21(13-9-19)32(26,27)30-17-24(16-6-4-3-5-7-23(24)25)18-31-33(28,29)22-14-10-20(2)11-15-22/h8-15H,3-7,16-18H2,1-2H3
InChIKeyGEUSXFRFBBVODA-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.32
Rot. Bonds8

About [1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate

[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate (PubChem CID 165353107) has the molecular formula C24H30O7S2 and a molecular weight of 494.63 g/mol. Its IUPAC name is [1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
PubChem CID165353107
Molecular FormulaC24H30O7S2
Molecular Weight494.63 g/mol
Exact Mass494.14
IUPAC Name[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)CCCCCCC2=O)cc1
InChIInChI=1S/C24H30O7S2/c1-19-8-12-21(13-9-19)32(26,27)30-17-24(16-6-4-3-5-7-23(24)25)18-31-33(28,29)22-14-10-20(2)11-15-22/h8-15H,3-7,16-18H2,1-2H3
InChIKeyGEUSXFRFBBVODA-UHFFFAOYSA-N
XLogP4.32
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 100946582
[(2S)-5-oxo-2-prop-2-enylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 170902092
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate (CID 165353107) is [1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)CCCCCCC2=O)cc1.
What is the InChIKey of [1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate?
The InChIKey is GEUSXFRFBBVODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7S2/c1-19-8-12-21(13-9-19)32(26,27)30-17-24(16-6-4-3-5-7-23(24)25)18-31-33(28,29)22-14-10-20(2)11-15-22/h8-15H,3-7,16-18H2,1-2H3.
What are the key properties of [1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate?
[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate has a molecular weight of 494.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 165353107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).