[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate

C24H21F2N3O4S — CID 23377515

IUPAC[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate
SMILESO=S(=O)(OC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1)c1ccc2ccccc2c1
InChIInChI=1S/C24H21F2N3O4S/c25-20-6-8-22(23(26)10-20)24(14-29-16-27-15-28-29)11-17(12-32-24)13-33-34(30,31)21-7-5-18-3-1-2-4-19(18)9-21/h1-10,15-17H,11-14H2/t17-,24+/m1/s1
InChIKeyBHGHHPHGOXQGDQ-OSPHWJPCSA-N
MW485.51 g/mol
LogP4.05
Rot. Bonds7

About [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate

[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate (PubChem CID 23377515) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate.

Molecular Properties

Compound Name[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate
PubChem CID23377515
Molecular FormulaC24H21F2N3O4S
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC Name[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate
SMILESO=S(=O)(OC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1)c1ccc2ccccc2c1
InChIInChI=1S/C24H21F2N3O4S/c25-20-6-8-22(23(26)10-20)24(14-29-16-27-15-28-29)11-17(12-32-24)13-33-34(30,31)21-7-5-18-3-1-2-4-19(18)9-21/h1-10,15-17H,11-14H2/t17-,24+/m1/s1
InChIKeyBHGHHPHGOXQGDQ-OSPHWJPCSA-N
XLogP4.05
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,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-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol
CID 87639214
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
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
[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 11308088
[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate
CID 101184576
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-(314C)1H-1,2,4-triazol-5-one
CID 10675307
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
4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one
CID 53463155
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 [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate?
The IUPAC name of [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate (CID 23377515) is [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate.
What is the SMILES notation for [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate?
The canonical SMILES for [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate is O=S(=O)(OC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1)c1ccc2ccccc2c1.
What is the InChIKey of [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate?
The InChIKey is BHGHHPHGOXQGDQ-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H21F2N3O4S/c25-20-6-8-22(23(26)10-20)24(14-29-16-27-15-28-29)11-17(12-32-24)13-33-34(30,31)21-7-5-18-3-1-2-4-19(18)9-21/h1-10,15-17H,11-14H2/t17-,24+/m1/s1.
What are the key properties of [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate?
[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate has a molecular weight of 485.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl naphthalene-2-sulfonate is sourced from PubChem (CID 23377515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).