1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid

C32H26F8O7S2 — CID 58983615

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(C)c2)cc1C
InChIInChI=1S/C32H26F8O7S2/c1-18-5-10-25(17-26(18)29(33,34)30(35,36)31(37,38)32(39,40)49(43,44)45)48(41,42)24-11-8-23(9-12-24)47-28-14-7-22(16-20(28)3)21-6-13-27(46-4)19(2)15-21/h5-17H,1-4H3,(H,43,44,45)
InChIKeyLRVCASHXPMSEDH-UHFFFAOYSA-N
MW738.67 g/mol
LogP8.76
Rot. Bonds11

About 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid

1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid (PubChem CID 58983615) has the molecular formula C32H26F8O7S2 and a molecular weight of 738.67 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
PubChem CID58983615
Molecular FormulaC32H26F8O7S2
Molecular Weight738.67 g/mol
Exact Mass738.10
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(C)c2)cc1C
InChIInChI=1S/C32H26F8O7S2/c1-18-5-10-25(17-26(18)29(33,34)30(35,36)31(37,38)32(39,40)49(43,44)45)48(41,42)24-11-8-23(9-12-24)47-28-14-7-22(16-20(28)3)21-6-13-27(46-4)19(2)15-21/h5-17H,1-4H3,(H,43,44,45)
InChIKeyLRVCASHXPMSEDH-UHFFFAOYSA-N
XLogP8.76
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.67
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid (CID 58983615) is 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(C)c2)cc1C.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The InChIKey is LRVCASHXPMSEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F8O7S2/c1-18-5-10-25(17-26(18)29(33,34)30(35,36)31(37,38)32(39,40)49(43,44)45)48(41,42)24-11-8-23(9-12-24)47-28-14-7-22(16-20(28)3)21-6-13-27(46-4)19(2)15-21/h5-17H,1-4H3,(H,43,44,45).
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid has a molecular weight of 738.67 g/mol, XLogP of 8.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid is sourced from PubChem (CID 58983615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).