2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate

C18H22O6S2 — CID 11112108

IUPAC2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O6S2/c1-4-16(24-26(21,22)18-11-7-15(3)8-12-18)13-23-25(19,20)17-9-5-14(2)6-10-17/h5-12,16H,4,13H2,1-3H3
InChIKeyLACPJBJAWXHWPB-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.19
Rot. Bonds8

About 2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate

2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate (PubChem CID 11112108) has the molecular formula C18H22O6S2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
PubChem CID11112108
Molecular FormulaC18H22O6S2
Molecular Weight398.50 g/mol
Exact Mass398.09
IUPAC Name2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O6S2/c1-4-16(24-26(21,22)18-11-7-15(3)8-12-18)13-23-25(19,20)17-9-5-14(2)6-10-17/h5-12,16H,4,13H2,1-3H3
InChIKeyLACPJBJAWXHWPB-UHFFFAOYSA-N
XLogP3.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
CID 118137670
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10744233
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10907265
methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate
CID 11092765
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate (CID 11112108) is 2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate is CCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate?
The InChIKey is LACPJBJAWXHWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S2/c1-4-16(24-26(21,22)18-11-7-15(3)8-12-18)13-23-25(19,20)17-9-5-14(2)6-10-17/h5-12,16H,4,13H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate?
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate has a molecular weight of 398.50 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11112108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).