[5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate

C19H22F2O5S2 — CID 163297786

IUPAC[5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)CC(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22F2O5S2/c1-15-8-10-18(11-9-15)28(24,25)26-13-12-16(2)14-19(20,21)27(22,23)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3
InChIKeyZFVJTJMAOZJFAQ-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.18
Rot. Bonds9

About [5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate

[5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 163297786) has the molecular formula C19H22F2O5S2 and a molecular weight of 432.51 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate
PubChem CID163297786
Molecular FormulaC19H22F2O5S2
Molecular Weight432.51 g/mol
Exact Mass432.09
IUPAC Name[5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)CC(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22F2O5S2/c1-15-8-10-18(11-9-15)28(24,25)26-13-12-16(2)14-19(20,21)27(22,23)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3
InChIKeyZFVJTJMAOZJFAQ-UHFFFAOYSA-N
XLogP4.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
ST50222230
CID 351386
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832
(4-Methylphenyl)sulfonylmethyl trifluoromethanesulfonate
CID 308723
Hexane-1,6-diyl bis(4-methylbenzenesulfonate)
CID 224704
1,3-Propanediol, 2-(1,1-dimethylethyl)-, 1,3-bis(4-methylbenzenesulfonate)
CID 342231
p-Tolyl[4-(trifluoromethyl)phenyl] sulfone
CID 25017943
2,4-Hexadiyne-1,6-diol, 1,6-bis(4-methylbenzenesulfonate)
CID 36155
But-2-yne-1,4-diyl bis(4-methylbenzenesulfonate)
CID 235783

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate (CID 163297786) is [5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(C)CC(F)(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is ZFVJTJMAOZJFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O5S2/c1-15-8-10-18(11-9-15)28(24,25)26-13-12-16(2)14-19(20,21)27(22,23)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3.
What are the key properties of [5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate?
[5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 432.51 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-5,5-difluoro-3-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 163297786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).