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

C47H40F6O11S2 — CID 58185888

IUPAC[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid
SMILESCOc1ccc(C(C)(c2ccc(Oc3ccc(C(=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/C47H40F6O11S2/c1-44(46(48,49)50,32-8-16-36(60-3)17-9-32)34-12-20-38(21-13-34)63-40-24-6-29(26-31(40)28-65(55,56)57)43(54)30-7-25-41(42(27-30)66(58,59)62-5)64-39-22-14-35(15-23-39)45(2,47(51,52)53)33-10-18-37(61-4)19-11-33/h6-27H,28H2,1-5H3,(H,55,56,57)
InChIKeyRPKZRHUEHXCRFU-UHFFFAOYSA-N
MW958.95 g/mol
LogP10.98
Rot. Bonds16

About [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-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]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid (PubChem CID 58185888) has the molecular formula C47H40F6O11S2 and a molecular weight of 958.95 g/mol. Its IUPAC name is [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-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]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid
PubChem CID58185888
Molecular FormulaC47H40F6O11S2
Molecular Weight958.95 g/mol
Exact Mass958.19
IUPAC Name[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid
SMILESCOc1ccc(C(C)(c2ccc(Oc3ccc(C(=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/C47H40F6O11S2/c1-44(46(48,49)50,32-8-16-36(60-3)17-9-32)34-12-20-38(21-13-34)63-40-24-6-29(26-31(40)28-65(55,56)57)43(54)30-7-25-41(42(27-30)66(58,59)62-5)64-39-22-14-35(15-23-39)45(2,47(51,52)53)33-10-18-37(61-4)19-11-33/h6-27H,28H2,1-5H3,(H,55,56,57)
InChIKeyRPKZRHUEHXCRFU-UHFFFAOYSA-N
XLogP10.98
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.95
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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]benzoyl]-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]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid (CID 58185888) is [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-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]benzoyl]-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]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid is COc1ccc(C(C)(c2ccc(Oc3ccc(C(=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]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid?
The InChIKey is RPKZRHUEHXCRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F6O11S2/c1-44(46(48,49)50,32-8-16-36(60-3)17-9-32)34-12-20-38(21-13-34)63-40-24-6-29(26-31(40)28-65(55,56)57)43(54)30-7-25-41(42(27-30)66(58,59)62-5)64-39-22-14-35(15-23-39)45(2,47(51,52)53)33-10-18-37(61-4)19-11-33/h6-27H,28H2,1-5H3,(H,55,56,57).
What are the key properties of [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-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]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid has a molecular weight of 958.95 g/mol, XLogP of 10.98, 16 rotatable bonds, 1 hydrogen bond donors, and 10 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]benzoyl]-2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 58185888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).