5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid

C30H22F6O9S2 — CID 58690093

IUPAC5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C)c(S(=O)(=O)O)c4)cc3SOOO)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C30H22F6O9S2/c1-17-3-4-19(16-26(17)47(39,40)41)27(37)18-5-14-24(25(15-18)46-45-44-38)43-23-12-8-21(9-13-23)28(29(31,32)33,30(34,35)36)20-6-10-22(42-2)11-7-20/h3-16,38H,1-2H3,(H,39,40,41)
InChIKeyMIDQOHRVIZXNOG-UHFFFAOYSA-N
MW704.62 g/mol
LogP8.11
Rot. Bonds11

About 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid

5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid (PubChem CID 58690093) has the molecular formula C30H22F6O9S2 and a molecular weight of 704.62 g/mol. Its IUPAC name is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid
PubChem CID58690093
Molecular FormulaC30H22F6O9S2
Molecular Weight704.62 g/mol
Exact Mass704.06
IUPAC Name5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C)c(S(=O)(=O)O)c4)cc3SOOO)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C30H22F6O9S2/c1-17-3-4-19(16-26(17)47(39,40)41)27(37)18-5-14-24(25(15-18)46-45-44-38)43-23-12-8-21(9-13-23)28(29(31,32)33,30(34,35)36)20-6-10-22(42-2)11-7-20/h3-16,38H,1-2H3,(H,39,40,41)
InChIKeyMIDQOHRVIZXNOG-UHFFFAOYSA-N
XLogP8.11
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.62
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid?
The IUPAC name of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid (CID 58690093) is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C)c(S(=O)(=O)O)c4)cc3SOOO)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid?
The InChIKey is MIDQOHRVIZXNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6O9S2/c1-17-3-4-19(16-26(17)47(39,40)41)27(37)18-5-14-24(25(15-18)46-45-44-38)43-23-12-8-21(9-13-23)28(29(31,32)33,30(34,35)36)20-6-10-22(42-2)11-7-20/h3-16,38H,1-2H3,(H,39,40,41).
What are the key properties of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid?
5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid has a molecular weight of 704.62 g/mol, XLogP of 8.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 58690093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).