2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole

C31H29F3N4O6S2 — CID 173196081

IUPAC2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole
SMILESCc1ccccc1S(=O)(=O)O.FC(F)(F)Oc1ccc(C=Cc2nc(COc3ccc(COCCn4ccnn4)cc3)cs2)cc1
InChIInChI=1S/C24H21F3N4O3S.C7H8O3S/c25-24(26,27)34-22-8-1-18(2-9-22)5-10-23-29-20(17-35-23)16-33-21-6-3-19(4-7-21)15-32-14-13-31-12-11-28-30-31;1-6-4-2-3-5-7(6)11(8,9)10/h1-12,17H,13-16H2;2-5H,1H3,(H,8,9,10)
InChIKeyOYAYFVMHSAUGSU-UHFFFAOYSA-N
MW674.72 g/mol
LogP6.84
Rot. Bonds12

About 2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole

2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole (PubChem CID 173196081) has the molecular formula C31H29F3N4O6S2 and a molecular weight of 674.72 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole
PubChem CID173196081
Molecular FormulaC31H29F3N4O6S2
Molecular Weight674.72 g/mol
Exact Mass674.15
IUPAC Name2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole
SMILESCc1ccccc1S(=O)(=O)O.FC(F)(F)Oc1ccc(C=Cc2nc(COc3ccc(COCCn4ccnn4)cc3)cs2)cc1
InChIInChI=1S/C24H21F3N4O3S.C7H8O3S/c25-24(26,27)34-22-8-1-18(2-9-22)5-10-23-29-20(17-35-23)16-33-21-6-3-19(4-7-21)15-32-14-13-31-12-11-28-30-31;1-6-4-2-3-5-7(6)11(8,9)10/h1-12,17H,13-16H2;2-5H,1H3,(H,8,9,10)
InChIKeyOYAYFVMHSAUGSU-UHFFFAOYSA-N
XLogP6.84
TPSA125.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole?
The IUPAC name of 2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole (CID 173196081) is 2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole.
What is the SMILES notation for 2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole?
The canonical SMILES for 2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole is Cc1ccccc1S(=O)(=O)O.FC(F)(F)Oc1ccc(C=Cc2nc(COc3ccc(COCCn4ccnn4)cc3)cs2)cc1.
What is the InChIKey of 2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole?
The InChIKey is OYAYFVMHSAUGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S.C7H8O3S/c25-24(26,27)34-22-8-1-18(2-9-22)5-10-23-29-20(17-35-23)16-33-21-6-3-19(4-7-21)15-32-14-13-31-12-11-28-30-31;1-6-4-2-3-5-7(6)11(8,9)10/h1-12,17H,13-16H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole?
2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole has a molecular weight of 674.72 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole is sourced from PubChem (CID 173196081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).