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

C34H30F8O9S2 — CID 58983652

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
SMILESCOCCOc1cc(-c2ccc(OC)c(C)c2)ccc1Oc1ccc(S(=O)(=O)c2ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2)cc1
InChIInChI=1S/C34H30F8O9S2/c1-20-5-10-26(19-27(20)31(35,36)32(37,38)33(39,40)34(41,42)53(45,46)47)52(43,44)25-11-8-24(9-12-25)51-29-14-7-23(18-30(29)50-16-15-48-3)22-6-13-28(49-4)21(2)17-22/h5-14,17-19H,15-16H2,1-4H3,(H,45,46,47)
InChIKeyXVUGTADCGWQNSW-UHFFFAOYSA-N
MW798.72 g/mol
LogP8.47
Rot. Bonds15

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

1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid (PubChem CID 58983652) has the molecular formula C34H30F8O9S2 and a molecular weight of 798.72 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
PubChem CID58983652
Molecular FormulaC34H30F8O9S2
Molecular Weight798.72 g/mol
Exact Mass798.12
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
SMILESCOCCOc1cc(-c2ccc(OC)c(C)c2)ccc1Oc1ccc(S(=O)(=O)c2ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2)cc1
InChIInChI=1S/C34H30F8O9S2/c1-20-5-10-26(19-27(20)31(35,36)32(37,38)33(39,40)34(41,42)53(45,46)47)52(43,44)25-11-8-24(9-12-25)51-29-14-7-23(18-30(29)50-16-15-48-3)22-6-13-28(49-4)21(2)17-22/h5-14,17-19H,15-16H2,1-4H3,(H,45,46,47)
InChIKeyXVUGTADCGWQNSW-UHFFFAOYSA-N
XLogP8.47
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.72
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]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-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid (CID 58983652) is 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]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-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid is COCCOc1cc(-c2ccc(OC)c(C)c2)ccc1Oc1ccc(S(=O)(=O)c2ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The InChIKey is XVUGTADCGWQNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F8O9S2/c1-20-5-10-26(19-27(20)31(35,36)32(37,38)33(39,40)34(41,42)53(45,46)47)52(43,44)25-11-8-24(9-12-25)51-29-14-7-23(18-30(29)50-16-15-48-3)22-6-13-28(49-4)21(2)17-22/h5-14,17-19H,15-16H2,1-4H3,(H,45,46,47).
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid has a molecular weight of 798.72 g/mol, XLogP of 8.47, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid is sourced from PubChem (CID 58983652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).