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

C72H64F8O13S3 — CID 58185859

IUPAC[5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid
SMILESCOCc1ccc(C23CCCC(CC(c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(C89CCCC(CC(c%10ccc(Oc%11c(F)c(F)c(S(=O)(=O)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/C72H64F8O13S3/c1-40-59(73)63(77)69(64(78)60(40)74)95(85,86)70-65(79)61(75)68(62(76)66(70)80)93-55-22-12-45(13-23-55)49-31-43-7-5-29-72(35-43,37-49)52-18-24-54(25-19-52)91-56-26-14-46(32-50(56)39-94(82,83)84)67(81)47-15-27-57(58(33-47)96(87,88)90-3)92-53-20-10-44(11-21-53)48-30-42-6-4-28-71(34-42,36-48)51-16-8-41(9-17-51)38-89-2/h8-27,32-33,42-43,48-49H,4-7,28-31,34-39H2,1-3H3,(H,82,83,84)
InChIKeyVQHKWRXZLRSHNT-UHFFFAOYSA-N
MW1385.48 g/mol
LogP17.43
Rot. Bonds20

About [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]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-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid (PubChem CID 58185859) has the molecular formula C72H64F8O13S3 and a molecular weight of 1385.48 g/mol. Its IUPAC name is [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]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-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid
PubChem CID58185859
Molecular FormulaC72H64F8O13S3
Molecular Weight1385.48 g/mol
Exact Mass1384.34
IUPAC Name[5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid
SMILESCOCc1ccc(C23CCCC(CC(c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(C89CCCC(CC(c%10ccc(Oc%11c(F)c(F)c(S(=O)(=O)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/C72H64F8O13S3/c1-40-59(73)63(77)69(64(78)60(40)74)95(85,86)70-65(79)61(75)68(62(76)66(70)80)93-55-22-12-45(13-23-55)49-31-43-7-5-29-72(35-43,37-49)52-18-24-54(25-19-52)91-56-26-14-46(32-50(56)39-94(82,83)84)67(81)47-15-27-57(58(33-47)96(87,88)90-3)92-53-20-10-44(11-21-53)48-30-42-6-4-28-71(34-42,36-48)51-16-8-41(9-17-51)38-89-2/h8-27,32-33,42-43,48-49H,4-7,28-31,34-39H2,1-3H3,(H,82,83,84)
InChIKeyVQHKWRXZLRSHNT-UHFFFAOYSA-N
XLogP17.43
TPSA185.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.48
LogP ≤ 517.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]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-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]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-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid (CID 58185859) is [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]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-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]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-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid is COCc1ccc(C23CCCC(CC(c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(C89CCCC(CC(c%10ccc(Oc%11c(F)c(F)c(S(=O)(=O)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-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid?
The InChIKey is VQHKWRXZLRSHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64F8O13S3/c1-40-59(73)63(77)69(64(78)60(40)74)95(85,86)70-65(79)61(75)68(62(76)66(70)80)93-55-22-12-45(13-23-55)49-31-43-7-5-29-72(35-43,37-49)52-18-24-54(25-19-52)91-56-26-14-46(32-50(56)39-94(82,83)84)67(81)47-15-27-57(58(33-47)96(87,88)90-3)92-53-20-10-44(11-21-53)48-30-42-6-4-28-71(34-42,36-48)51-16-8-41(9-17-51)38-89-2/h8-27,32-33,42-43,48-49H,4-7,28-31,34-39H2,1-3H3,(H,82,83,84).
What are the key properties of [5-[4-[4-[1-[4-(methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]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-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid has a molecular weight of 1385.48 g/mol, XLogP of 17.43, 20 rotatable bonds, 1 hydrogen bond donors, and 12 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-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 58185859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).