5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid

C37H32F6O8S — CID 130400567

IUPAC5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid
SMILESC=C(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(OC(C)(C)CC)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C37H32F6O8S/c1-6-34(4,5)51-31-18-10-24(20-29(31)33(46)47)35(36(38,39)40,37(41,42)43)23-9-17-30(28(19-23)32(44)45)50-25-11-15-27(16-12-25)52(48,49)26-13-7-22(8-14-26)21(2)3/h7-20H,2,6H2,1,3-5H3,(H,44,45)(H,46,47)
InChIKeyNRWSGLIXGCMYIM-UHFFFAOYSA-N
MW750.71 g/mol
LogP9.72
Rot. Bonds12

About 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid

5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid (PubChem CID 130400567) has the molecular formula C37H32F6O8S and a molecular weight of 750.71 g/mol. Its IUPAC name is 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid.

Molecular Properties

Compound Name5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid
PubChem CID130400567
Molecular FormulaC37H32F6O8S
Molecular Weight750.71 g/mol
Exact Mass750.17
IUPAC Name5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid
SMILESC=C(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(OC(C)(C)CC)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C37H32F6O8S/c1-6-34(4,5)51-31-18-10-24(20-29(31)33(46)47)35(36(38,39)40,37(41,42)43)23-9-17-30(28(19-23)32(44)45)50-25-11-15-27(16-12-25)52(48,49)26-13-7-22(8-14-26)21(2)3/h7-20H,2,6H2,1,3-5H3,(H,44,45)(H,46,47)
InChIKeyNRWSGLIXGCMYIM-UHFFFAOYSA-N
XLogP9.72
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.71
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid?
The IUPAC name of 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid (CID 130400567) is 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid.
What is the SMILES notation for 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid?
The canonical SMILES for 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid is C=C(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(OC(C)(C)CC)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid?
The InChIKey is NRWSGLIXGCMYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F6O8S/c1-6-34(4,5)51-31-18-10-24(20-29(31)33(46)47)35(36(38,39)40,37(41,42)43)23-9-17-30(28(19-23)32(44)45)50-25-11-15-27(16-12-25)52(48,49)26-13-7-22(8-14-26)21(2)3/h7-20H,2,6H2,1,3-5H3,(H,44,45)(H,46,47).
What are the key properties of 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid?
5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid has a molecular weight of 750.71 g/mol, XLogP of 9.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid is sourced from PubChem (CID 130400567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).