[3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate

C19H20F2O5S2 — CID 163297719

IUPAC[3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(C(F)(F)S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C19H20F2O5S2/c1-14-7-11-18(12-8-14)28(24,25)26-16-10-9-15(13-16)19(20,21)27(22,23)17-5-3-2-4-6-17/h2-8,11-12,15-16H,9-10,13H2,1H3
InChIKeyFQYHGVPESOUSQP-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.94
Rot. Bonds6

About [3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate

[3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate (PubChem CID 163297719) has the molecular formula C19H20F2O5S2 and a molecular weight of 430.49 g/mol. Its IUPAC name is [3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate
PubChem CID163297719
Molecular FormulaC19H20F2O5S2
Molecular Weight430.49 g/mol
Exact Mass430.07
IUPAC Name[3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(C(F)(F)S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C19H20F2O5S2/c1-14-7-11-18(12-8-14)28(24,25)26-16-10-9-15(13-16)19(20,21)27(22,23)17-5-3-2-4-6-17/h2-8,11-12,15-16H,9-10,13H2,1H3
InChIKeyFQYHGVPESOUSQP-UHFFFAOYSA-N
XLogP3.94
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.94
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

2,2,3,3,4,4-Hexafluoropentane-1,5-diyl bis(4-methylbenzenesulfonate)
CID 307862
[(2R,3S,4S,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15965593
[(2S,3R,5R,6S)-2,3,4,5,6-pentafluoro-7-(4-methylphenyl)sulfonyloxyheptyl] 4-methylbenzenesulfonate
CID 44255602
[(2S,3R,5S,6R)-2,3,4,5,6-pentafluoro-7-(4-methylphenyl)sulfonyloxyheptyl] 4-methylbenzenesulfonate
CID 44255603
[(2R,3R,4R,5R)-2,3,4,5-tetrafluoro-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 101449253
[2,2,2-Trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate
CID 135005105
6,6-Difluoro-5-methyl-6-(phenylsulfonyl)hexyl 4-methylbenzenesulfonate
CID 163297652
6,6-Difluoro-6-(phenylsulfonyl)hexyl 4-methylbenzenesulfonate
CID 163297727
5,5-Difluoro-3-methyl-5-(phenylsulfonyl)pentyl 4-methylbenzenesulfonate
CID 163297786
[(2R)-4-(benzenesulfonyl)-4,4-difluoro-2-hydroxybutyl] 4-methylbenzenesulfonate
CID 176437480
[(1R,2R)-2-[benzenesulfonyl(difluoro)methyl]sulfanylcyclohexyl] 4-methylbenzenesulfonate
CID 176438309
2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927

Frequently Asked Questions

What is the IUPAC name of [3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate (CID 163297719) is [3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(C(F)(F)S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of [3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is FQYHGVPESOUSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O5S2/c1-14-7-11-18(12-8-14)28(24,25)26-16-10-9-15(13-16)19(20,21)27(22,23)17-5-3-2-4-6-17/h2-8,11-12,15-16H,9-10,13H2,1H3.
What are the key properties of [3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate?
[3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 430.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[benzenesulfonyl(difluoro)methyl]cyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 163297719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).