[3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium

C48H58F6O9S3+2 — CID 144692166

IUPAC[3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium
SMILESCOC1=CC=CC([S+](c2cccc(OC)c2)c2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)cc([OH+]C)c2)C1
InChIInChI=1S/C48H57F6O9S3/c1-59-36-21-13-23-40(28-36)64(41-24-14-22-37(29-41)60-2)42-30-38(61-3)27-39(31-42)62-65(55,56)47(51,52)46(49,50)48(53,54)66(57,58)63-45-43(33-17-9-5-10-18-33)25-35(32-15-7-4-8-16-32)26-44(45)34-19-11-6-12-20-34/h13-14,21-28,30-34,41H,4-12,15-20,29H2,1-3H3/q+1/p+1
InChIKeyJZFUEHQOGFNBNG-UHFFFAOYSA-O
MW989.17 g/mol
LogP12.54
Rot. Bonds17

About [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium

[3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium (PubChem CID 144692166) has the molecular formula C48H58F6O9S3+2 and a molecular weight of 989.17 g/mol. Its IUPAC name is [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium.

Molecular Properties

Compound Name[3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium
PubChem CID144692166
Molecular FormulaC48H58F6O9S3+2
Molecular Weight989.17 g/mol
Exact Mass988.31
IUPAC Name[3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium
SMILESCOC1=CC=CC([S+](c2cccc(OC)c2)c2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)cc([OH+]C)c2)C1
InChIInChI=1S/C48H57F6O9S3/c1-59-36-21-13-23-40(28-36)64(41-24-14-22-37(29-41)60-2)42-30-38(61-3)27-39(31-42)62-65(55,56)47(51,52)46(49,50)48(53,54)66(57,58)63-45-43(33-17-9-5-10-18-33)25-35(32-15-7-4-8-16-32)26-44(45)34-19-11-6-12-20-34/h13-14,21-28,30-34,41H,4-12,15-20,29H2,1-3H3/q+1/p+1
InChIKeyJZFUEHQOGFNBNG-UHFFFAOYSA-O
XLogP12.54
TPSA118.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.17
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium?
The IUPAC name of [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium (CID 144692166) is [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium.
What is the SMILES notation for [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium?
The canonical SMILES for [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium is COC1=CC=CC([S+](c2cccc(OC)c2)c2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)cc([OH+]C)c2)C1.
What is the InChIKey of [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium?
The InChIKey is JZFUEHQOGFNBNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H57F6O9S3/c1-59-36-21-13-23-40(28-36)64(41-24-14-22-37(29-41)60-2)42-30-38(61-3)27-39(31-42)62-65(55,56)47(51,52)46(49,50)48(53,54)66(57,58)63-45-43(33-17-9-5-10-18-33)25-35(32-15-7-4-8-16-32)26-44(45)34-19-11-6-12-20-34/h13-14,21-28,30-34,41H,4-12,15-20,29H2,1-3H3/q+1/p+1.
What are the key properties of [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium?
[3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium has a molecular weight of 989.17 g/mol, XLogP of 12.54, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyloxy-5-[(5-methoxycyclohexa-2,4-dien-1-yl)-(3-methoxyphenyl)sulfonio]phenyl]-methyloxidanium is sourced from PubChem (CID 144692166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).