[6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate

C19H22F2O5S2 — CID 163297727

IUPAC[6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22F2O5S2/c1-16-10-12-18(13-11-16)28(24,25)26-15-7-3-6-14-19(20,21)27(22,23)17-8-4-2-5-9-17/h2,4-5,8-13H,3,6-7,14-15H2,1H3
InChIKeyNWGIYHRHXAOINC-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.33
Rot. Bonds10

About [6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate

[6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate (PubChem CID 163297727) has the molecular formula C19H22F2O5S2 and a molecular weight of 432.51 g/mol. Its IUPAC name is [6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate
PubChem CID163297727
Molecular FormulaC19H22F2O5S2
Molecular Weight432.51 g/mol
Exact Mass432.09
IUPAC Name[6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22F2O5S2/c1-16-10-12-18(13-11-16)28(24,25)26-15-7-3-6-14-19(20,21)27(22,23)17-8-4-2-5-9-17/h2,4-5,8-13H,3,6-7,14-15H2,1H3
InChIKeyNWGIYHRHXAOINC-UHFFFAOYSA-N
XLogP4.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.33
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'}

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Related Compounds

1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
Ethylene glycol ditosylate
CID 228289
3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 230370
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-Methyl-4-({3-[(4-methylphenyl)sulfonyl]-1-propenyl}sulfonyl)benzene
CID 997348
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate
CID 12033153
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-methylbenzene-1-sulfonate
CID 86642966
ST50222230
CID 351386
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832
(4-Methylphenyl)sulfonylmethyl trifluoromethanesulfonate
CID 308723
Hexane-1,6-diyl bis(4-methylbenzenesulfonate)
CID 224704
1h,1h-Perfluorohexyl p-toluenesulfonate
CID 2782407

Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate (CID 163297727) is [6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate?
The InChIKey is NWGIYHRHXAOINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O5S2/c1-16-10-12-18(13-11-16)28(24,25)26-15-7-3-6-14-19(20,21)27(22,23)17-8-4-2-5-9-17/h2,4-5,8-13H,3,6-7,14-15H2,1H3.
What are the key properties of [6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate?
[6-(benzenesulfonyl)-6,6-difluorohexyl] 4-methylbenzenesulfonate has a molecular weight of 432.51 g/mol, XLogP of 4.33, 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-difluorohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 163297727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).