[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

C20H19F2N3O5S — CID 11308088

IUPAC[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC[C@](Cn3cncn3)(c3ccc(F)cc3F)O2)cc1
InChIInChI=1S/C20H19F2N3O5S/c1-14-2-5-16(6-3-14)31(26,27)29-9-19-28-11-20(30-19,10-25-13-23-12-24-25)17-7-4-15(21)8-18(17)22/h2-8,12-13,19H,9-11H2,1H3/t19-,20+/m0/s1
InChIKeyBCUQQLHIHZDUTG-VQTJNVASSA-N
MW451.45 g/mol
LogP2.54
Rot. Bonds7

About [(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11308088) has the molecular formula C20H19F2N3O5S and a molecular weight of 451.45 g/mol. Its IUPAC name is [(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11308088
Molecular FormulaC20H19F2N3O5S
Molecular Weight451.45 g/mol
Exact Mass451.10
IUPAC Name[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC[C@](Cn3cncn3)(c3ccc(F)cc3F)O2)cc1
InChIInChI=1S/C20H19F2N3O5S/c1-14-2-5-16(6-3-14)31(26,27)29-9-19-28-11-20(30-19,10-25-13-23-12-24-25)17-7-4-15(21)8-18(17)22/h2-8,12-13,19H,9-11H2,1H3/t19-,20+/m0/s1
InChIKeyBCUQQLHIHZDUTG-VQTJNVASSA-N
XLogP2.54
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
CID 11762142
[(2R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methanol
CID 70972074
[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate
CID 101184576
6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid
CID 14329870
[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate
CID 23377515
1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-methylpiperazine;[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate;methane
CID 158807854
2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 59910064
1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazolidin-2-one;hydroiodide
CID 141036592
1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazolidine-2,4-dione;hydrate
CID 141270380
4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol
CID 87639214
[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
CID 22129649
1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one
CID 141309686

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 11308088) is [(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC[C@](Cn3cncn3)(c3ccc(F)cc3F)O2)cc1.
What is the InChIKey of [(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BCUQQLHIHZDUTG-VQTJNVASSA-N. The full InChI is InChI=1S/C20H19F2N3O5S/c1-14-2-5-16(6-3-14)31(26,27)29-9-19-28-11-20(30-19,10-25-13-23-12-24-25)17-7-4-15(21)8-18(17)22/h2-8,12-13,19H,9-11H2,1H3/t19-,20+/m0/s1.
What are the key properties of [(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 451.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11308088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).