[6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate

C20H24F2O5S2 — CID 163297652

IUPAC[6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC(C)C(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H24F2O5S2/c1-16-11-13-19(14-12-16)29(25,26)27-15-7-6-8-17(2)20(21,22)28(23,24)18-9-4-3-5-10-18/h3-5,9-14,17H,6-8,15H2,1-2H3
InChIKeyQOKQQDWCLCKKGC-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.57
Rot. Bonds10

About [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate

[6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate (PubChem CID 163297652) has the molecular formula C20H24F2O5S2 and a molecular weight of 446.54 g/mol. Its IUPAC name is [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate
PubChem CID163297652
Molecular FormulaC20H24F2O5S2
Molecular Weight446.54 g/mol
Exact Mass446.10
IUPAC Name[6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC(C)C(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H24F2O5S2/c1-16-11-13-19(14-12-16)29(25,26)27-15-7-6-8-17(2)20(21,22)28(23,24)18-9-4-3-5-10-18/h3-5,9-14,17H,6-8,15H2,1-2H3
InChIKeyQOKQQDWCLCKKGC-UHFFFAOYSA-N
XLogP4.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

ST50222230
CID 351386
Hexane-1,6-diyl bis(4-methylbenzenesulfonate)
CID 224704
p-Tolyl[4-(trifluoromethyl)phenyl] sulfone
CID 25017943
5-(4-Methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate
CID 298059
(6-((((4-Methylphenyl)sulfonyl)oxy)methyl)-3-cyclohexen-1-yl)methyl 4-methylbenzenesulfonate
CID 274377
[(4-Methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 2782341
p-Toluenesulfonic Acid 3-(3-Trifluoromethylphenyl)propyl Ester
CID 46833651
6,6-Difluorohexyl 4-methylbenzenesulfonate
CID 57191649
[(E)-11,11,11-trifluoroundec-8-enyl] 4-methylbenzenesulfonate
CID 90276510
p-Toluenesulfonic acid 6-(trifluoromethyl)hexyl ester
CID 102202370
1,3-Propanediol, 2-ethyl-, 1,3-bis(4-methylbenzenesulfonate)
CID 562859
Octane-1,8-diol ditosylate
CID 11775401

Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate?
The IUPAC name of [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate (CID 163297652) is [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC(C)C(F)(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate?
The InChIKey is QOKQQDWCLCKKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O5S2/c1-16-11-13-19(14-12-16)29(25,26)27-15-7-6-8-17(2)20(21,22)28(23,24)18-9-4-3-5-10-18/h3-5,9-14,17H,6-8,15H2,1-2H3.
What are the key properties of [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate?
[6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate has a molecular weight of 446.54 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzenesulfonyl)-6,6-difluoro-5-methylhexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 163297652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).