[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate

C23H32O6S2 — CID 84820678

IUPAC[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)CC(C)(C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H32O6S2/c1-18-7-11-20(12-8-18)30(24,25)28-16-22(3,4)15-23(5,6)17-29-31(26,27)21-13-9-19(2)10-14-21/h7-14H,15-17H2,1-6H3
InChIKeyLXAVYSZWVNVOGC-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.86
Rot. Bonds10

About [2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate

[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate (PubChem CID 84820678) has the molecular formula C23H32O6S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is [2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
PubChem CID84820678
Molecular FormulaC23H32O6S2
Molecular Weight468.64 g/mol
Exact Mass468.16
IUPAC Name[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)CC(C)(C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H32O6S2/c1-18-7-11-20(12-8-18)30(24,25)28-16-22(3,4)15-23(5,6)17-29-31(26,27)21-13-9-19(2)10-14-21/h7-14H,15-17H2,1-6H3
InChIKeyLXAVYSZWVNVOGC-UHFFFAOYSA-N
XLogP4.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.86
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

(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 90346498
[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate
CID 87536862
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149

Frequently Asked Questions

What is the IUPAC name of [2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate (CID 84820678) is [2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)CC(C)(C)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
The InChIKey is LXAVYSZWVNVOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6S2/c1-18-7-11-20(12-8-18)30(24,25)28-16-22(3,4)15-23(5,6)17-29-31(26,27)21-13-9-19(2)10-14-21/h7-14H,15-17H2,1-6H3.
What are the key properties of [2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate has a molecular weight of 468.64 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 84820678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).