4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol

C20H20ClF2N3O5S — CID 87639214

IUPAC4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol
SMILESO=S(=O)(O)c1ccc(Cl)cc1.OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
InChIInChI=1S/C14H15F2N3O2.C6H5ClO3S/c15-11-1-2-12(13(16)3-11)14(4-10(5-20)6-21-14)7-19-9-17-8-18-19;7-5-1-3-6(4-2-5)11(8,9)10/h1-3,8-10,20H,4-7H2;1-4H,(H,8,9,10)/t10-,14+;/m1./s1
InChIKeyGIDFILUOQUDELA-LOSLGVLSSA-N
MW487.91 g/mol
LogP3.07
Rot. Bonds5

About 4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol

4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol (PubChem CID 87639214) has the molecular formula C20H20ClF2N3O5S and a molecular weight of 487.91 g/mol. Its IUPAC name is 4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol.

Molecular Properties

Compound Name4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol
PubChem CID87639214
Molecular FormulaC20H20ClF2N3O5S
Molecular Weight487.91 g/mol
Exact Mass487.08
IUPAC Name4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol
SMILESO=S(=O)(O)c1ccc(Cl)cc1.OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
InChIInChI=1S/C14H15F2N3O2.C6H5ClO3S/c15-11-1-2-12(13(16)3-11)14(4-10(5-20)6-21-14)7-19-9-17-8-18-19;7-5-1-3-6(4-2-5)11(8,9)10/h1-3,8-10,20H,4-7H2;1-4H,(H,8,9,10)/t10-,14+;/m1./s1
InChIKeyGIDFILUOQUDELA-LOSLGVLSSA-N
XLogP3.07
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', '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
[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate
CID 23377515
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
[(2R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methanol
CID 70972074
1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine
CID 134990256
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
[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate
CID 101184576
1-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine
CID 145189457
(2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole
CID 158020863
4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 121384832
[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)oxolan-3-yl]methanol
CID 163948667
1-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]-4-(4-methylphenyl)piperazine;propane
CID 159036248

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol?
The IUPAC name of 4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol (CID 87639214) is 4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol.
What is the SMILES notation for 4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol?
The canonical SMILES for 4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol is O=S(=O)(O)c1ccc(Cl)cc1.OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1.
What is the InChIKey of 4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol?
The InChIKey is GIDFILUOQUDELA-LOSLGVLSSA-N. The full InChI is InChI=1S/C14H15F2N3O2.C6H5ClO3S/c15-11-1-2-12(13(16)3-11)14(4-10(5-20)6-21-14)7-19-9-17-8-18-19;7-5-1-3-6(4-2-5)11(8,9)10/h1-3,8-10,20H,4-7H2;1-4H,(H,8,9,10)/t10-,14+;/m1./s1.
What are the key properties of 4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol?
4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol has a molecular weight of 487.91 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol is sourced from PubChem (CID 87639214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).