1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid

C50H44F6O9S3 — CID 90830034

IUPAC1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid
SMILESCC.CS(=O)(=O)O.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Cc7ccccc7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C47H34F6O6S2.C2H6.CH4O3S/c1-32-7-23-41(24-8-32)60(54,55)43-27-19-39(20-28-43)58-37-15-11-35(12-16-37)45(46(48,49)50,47(51,52)53)36-13-17-38(18-14-36)59-40-21-29-44(30-22-40)61(56,57)42-25-9-34(10-26-42)31-33-5-3-2-4-6-33;1-2;1-5(2,3)4/h2-30H,31H2,1H3;1-2H3;1H3,(H,2,3,4)
InChIKeyHWAQZYVQFBLGBN-UHFFFAOYSA-N
MW999.08 g/mol
LogP12.78
Rot. Bonds12

About 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid

1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid (PubChem CID 90830034) has the molecular formula C50H44F6O9S3 and a molecular weight of 999.08 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid.

Molecular Properties

Compound Name1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid
PubChem CID90830034
Molecular FormulaC50H44F6O9S3
Molecular Weight999.08 g/mol
Exact Mass998.21
IUPAC Name1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid
SMILESCC.CS(=O)(=O)O.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Cc7ccccc7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C47H34F6O6S2.C2H6.CH4O3S/c1-32-7-23-41(24-8-32)60(54,55)43-27-19-39(20-28-43)58-37-15-11-35(12-16-37)45(46(48,49)50,47(51,52)53)36-13-17-38(18-14-36)59-40-21-29-44(30-22-40)61(56,57)42-25-9-34(10-26-42)31-33-5-3-2-4-6-33;1-2;1-5(2,3)4/h2-30H,31H2,1H3;1-2H3;1H3,(H,2,3,4)
InChIKeyHWAQZYVQFBLGBN-UHFFFAOYSA-N
XLogP12.78
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.08
LogP ≤ 512.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid?
The IUPAC name of 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid (CID 90830034) is 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid.
What is the SMILES notation for 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid?
The canonical SMILES for 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid is CC.CS(=O)(=O)O.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Cc7ccccc7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid?
The InChIKey is HWAQZYVQFBLGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34F6O6S2.C2H6.CH4O3S/c1-32-7-23-41(24-8-32)60(54,55)43-27-19-39(20-28-43)58-37-15-11-35(12-16-37)45(46(48,49)50,47(51,52)53)36-13-17-38(18-14-36)59-40-21-29-44(30-22-40)61(56,57)42-25-9-34(10-26-42)31-33-5-3-2-4-6-33;1-2;1-5(2,3)4/h2-30H,31H2,1H3;1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid?
1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid has a molecular weight of 999.08 g/mol, XLogP of 12.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid is sourced from PubChem (CID 90830034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).