[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid

C46H40F6O12S3 — CID 58185851

IUPAC[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid
SMILESCOc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(OC)cc6)C(F)(F)F)cc5)c(S(=O)(=O)OC)c4)cc3CS(=O)(=O)O)cc2)C(F)(F)F)cc1
InChIInChI=1S/C46H40F6O12S3/c1-43(45(47,48)49,30-6-14-34(60-3)15-7-30)32-10-18-36(19-11-32)63-40-24-22-38(26-29(40)28-65(53,54)55)66(56,57)39-23-25-41(42(27-39)67(58,59)62-5)64-37-20-12-33(13-21-37)44(2,46(50,51)52)31-8-16-35(61-4)17-9-31/h6-27H,28H2,1-5H3,(H,53,54,55)
InChIKeyWVOLGDQEHJGOME-UHFFFAOYSA-N
MW995.00 g/mol
LogP10.58
Rot. Bonds16

About [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid

[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid (PubChem CID 58185851) has the molecular formula C46H40F6O12S3 and a molecular weight of 995.00 g/mol. Its IUPAC name is [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid
PubChem CID58185851
Molecular FormulaC46H40F6O12S3
Molecular Weight995.00 g/mol
Exact Mass994.16
IUPAC Name[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid
SMILESCOc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(OC)cc6)C(F)(F)F)cc5)c(S(=O)(=O)OC)c4)cc3CS(=O)(=O)O)cc2)C(F)(F)F)cc1
InChIInChI=1S/C46H40F6O12S3/c1-43(45(47,48)49,30-6-14-34(60-3)15-7-30)32-10-18-36(19-11-32)63-40-24-22-38(26-29(40)28-65(53,54)55)66(56,57)39-23-25-41(42(27-39)67(58,59)62-5)64-37-20-12-33(13-21-37)44(2,46(50,51)52)31-8-16-35(61-4)17-9-31/h6-27H,28H2,1-5H3,(H,53,54,55)
InChIKeyWVOLGDQEHJGOME-UHFFFAOYSA-N
XLogP10.58
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.00
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid?
The IUPAC name of [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid (CID 58185851) is [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid.
What is the SMILES notation for [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid?
The canonical SMILES for [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid is COc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(OC)cc6)C(F)(F)F)cc5)c(S(=O)(=O)OC)c4)cc3CS(=O)(=O)O)cc2)C(F)(F)F)cc1.
What is the InChIKey of [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid?
The InChIKey is WVOLGDQEHJGOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F6O12S3/c1-43(45(47,48)49,30-6-14-34(60-3)15-7-30)32-10-18-36(19-11-32)63-40-24-22-38(26-29(40)28-65(53,54)55)66(56,57)39-23-25-41(42(27-39)67(58,59)62-5)64-37-20-12-33(13-21-37)44(2,46(50,51)52)31-8-16-35(61-4)17-9-31/h6-27H,28H2,1-5H3,(H,53,54,55).
What are the key properties of [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid?
[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid has a molecular weight of 995.00 g/mol, XLogP of 10.58, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 58185851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).