[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate)

C86H62ClF8IN4O16S4 — CID 167627674

IUPAC[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1.O=S(=O)(Oc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1)c1ccc(Cl)cc1.O=S(=O)(Oc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1)c1ccc(I)cc1
InChIInChI=1S/2C22H17F2NO4S.C21H14ClF2NO4S.C21H14F2INO4S/c2*1-14-5-11-17(12-6-14)30(26,27)29-16-9-7-15(8-10-16)20-13-28-22(25-20)21-18(23)3-2-4-19(21)24;22-14-6-10-16(11-7-14)30(26,27)29-15-8-4-13(5-9-15)19-12-28-21(25-19)20-17(23)2-1-3-18(20)24;22-17-2-1-3-18(23)20(17)21-25-19(12-28-21)13-4-8-15(9-5-13)29-30(26,27)16-10-6-14(24)7-11-16/h2*2-12,20H,13H2,1H3;2*1-11,19H,12H2
InChIKeyNILYETSWAWGCTO-UHFFFAOYSA-N
MW1850.06 g/mol
LogP18.88
Rot. Bonds20

About [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate)

[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate) (PubChem CID 167627674) has the molecular formula C86H62ClF8IN4O16S4 and a molecular weight of 1850.06 g/mol. Its IUPAC name is [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate).

Molecular Properties

Compound Name[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate)
PubChem CID167627674
Molecular FormulaC86H62ClF8IN4O16S4
Molecular Weight1850.06 g/mol
Exact Mass1848.16
IUPAC Name[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1.O=S(=O)(Oc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1)c1ccc(Cl)cc1.O=S(=O)(Oc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1)c1ccc(I)cc1
InChIInChI=1S/2C22H17F2NO4S.C21H14ClF2NO4S.C21H14F2INO4S/c2*1-14-5-11-17(12-6-14)30(26,27)29-16-9-7-15(8-10-16)20-13-28-22(25-20)21-18(23)3-2-4-19(21)24;22-14-6-10-16(11-7-14)30(26,27)29-15-8-4-13(5-9-15)19-12-28-21(25-19)20-17(23)2-1-3-18(20)24;22-17-2-1-3-18(23)20(17)21-25-19(12-28-21)13-4-8-15(9-5-13)29-30(26,27)16-10-6-14(24)7-11-16/h2*2-12,20H,13H2,1H3;2*1-11,19H,12H2
InChIKeyNILYETSWAWGCTO-UHFFFAOYSA-N
XLogP18.88
TPSA259.84 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.06
LogP ≤ 518.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate)?
The IUPAC name of [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate) (CID 167627674) is [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate).
What is the SMILES notation for [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate)?
The canonical SMILES for [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)Oc2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1.O=S(=O)(Oc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1)c1ccc(Cl)cc1.O=S(=O)(Oc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1)c1ccc(I)cc1.
What is the InChIKey of [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate)?
The InChIKey is NILYETSWAWGCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17F2NO4S.C21H14ClF2NO4S.C21H14F2INO4S/c2*1-14-5-11-17(12-6-14)30(26,27)29-16-9-7-15(8-10-16)20-13-28-22(25-20)21-18(23)3-2-4-19(21)24;22-14-6-10-16(11-7-14)30(26,27)29-15-8-4-13(5-9-15)19-12-28-21(25-19)20-17(23)2-1-3-18(20)24;22-17-2-1-3-18(23)20(17)21-25-19(12-28-21)13-4-8-15(9-5-13)29-30(26,27)16-10-6-14(24)7-11-16/h2*2-12,20H,13H2,1H3;2*1-11,19H,12H2.
What are the key properties of [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate)?
[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate) has a molecular weight of 1850.06 g/mol, XLogP of 18.88, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-chlorobenzenesulfonate;[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-iodobenzenesulfonate;bis([4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-methylbenzenesulfonate) is sourced from PubChem (CID 167627674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).