[5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid

C71H64F8O12S3 — CID 58185880

IUPAC[5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid
SMILESCOCc1ccc(C23CCCC(CC(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(C89CCCC(CC(c%10ccc(Oc%11c(F)c(F)c(-c%12c(F)c(F)c(C)c(F)c%12F)c(F)c%11F)cc%10)C8)C9)cc7)c(CS(=O)(=O)O)c6)cc5S(=O)(=O)OC)cc4)C2)C3)cc1
InChIInChI=1S/C71H64F8O12S3/c1-40-61(72)63(74)59(64(75)62(40)73)60-65(76)67(78)69(68(79)66(60)77)91-53-20-12-45(13-21-53)47-31-43-7-5-29-71(35-43,37-47)50-16-22-52(23-17-50)89-56-26-24-54(32-48(56)39-92(80,81)82)93(83,84)55-25-27-57(58(33-55)94(85,86)88-3)90-51-18-10-44(11-19-51)46-30-42-6-4-28-70(34-42,36-46)49-14-8-41(9-15-49)38-87-2/h8-27,32-33,42-43,46-47H,4-7,28-31,34-39H2,1-3H3,(H,80,81,82)
InChIKeyIQFUTFIOORVUHO-UHFFFAOYSA-N
MW1357.47 g/mol
LogP17.87
Rot. Bonds19

About [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid

[5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid (PubChem CID 58185880) has the molecular formula C71H64F8O12S3 and a molecular weight of 1357.47 g/mol. Its IUPAC name is [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid
PubChem CID58185880
Molecular FormulaC71H64F8O12S3
Molecular Weight1357.47 g/mol
Exact Mass1356.34
IUPAC Name[5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid
SMILESCOCc1ccc(C23CCCC(CC(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(C89CCCC(CC(c%10ccc(Oc%11c(F)c(F)c(-c%12c(F)c(F)c(C)c(F)c%12F)c(F)c%11F)cc%10)C8)C9)cc7)c(CS(=O)(=O)O)c6)cc5S(=O)(=O)OC)cc4)C2)C3)cc1
InChIInChI=1S/C71H64F8O12S3/c1-40-61(72)63(74)59(64(75)62(40)73)60-65(76)67(78)69(68(79)66(60)77)91-53-20-12-45(13-21-53)47-31-43-7-5-29-71(35-43,37-47)50-16-22-52(23-17-50)89-56-26-24-54(32-48(56)39-92(80,81)82)93(83,84)55-25-27-57(58(33-55)94(85,86)88-3)90-51-18-10-44(11-19-51)46-30-42-6-4-28-70(34-42,36-46)49-14-8-41(9-15-49)38-87-2/h8-27,32-33,42-43,46-47H,4-7,28-31,34-39H2,1-3H3,(H,80,81,82)
InChIKeyIQFUTFIOORVUHO-UHFFFAOYSA-N
XLogP17.87
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.47
LogP ≤ 517.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid?
The IUPAC name of [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid (CID 58185880) is [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid.
What is the SMILES notation for [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid?
The canonical SMILES for [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid is COCc1ccc(C23CCCC(CC(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(C89CCCC(CC(c%10ccc(Oc%11c(F)c(F)c(-c%12c(F)c(F)c(C)c(F)c%12F)c(F)c%11F)cc%10)C8)C9)cc7)c(CS(=O)(=O)O)c6)cc5S(=O)(=O)OC)cc4)C2)C3)cc1.
What is the InChIKey of [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid?
The InChIKey is IQFUTFIOORVUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H64F8O12S3/c1-40-61(72)63(74)59(64(75)62(40)73)60-65(76)67(78)69(68(79)66(60)77)91-53-20-12-45(13-21-53)47-31-43-7-5-29-71(35-43,37-47)50-16-22-52(23-17-50)89-56-26-24-54(32-48(56)39-92(80,81)82)93(83,84)55-25-27-57(58(33-55)94(85,86)88-3)90-51-18-10-44(11-19-51)46-30-42-6-4-28-70(34-42,36-46)49-14-8-41(9-15-49)38-87-2/h8-27,32-33,42-43,46-47H,4-7,28-31,34-39H2,1-3H3,(H,80,81,82).
What are the key properties of [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid?
[5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid has a molecular weight of 1357.47 g/mol, XLogP of 17.87, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 58185880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).