2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid

C30H22F6O9S2 — CID 58214183

IUPAC2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C30H22F6O9S2/c1-17-3-5-18(6-4-17)27(37)19-7-13-24(25(15-19)46(38,39)40)45-22-11-8-20(9-12-22)28(29(31,32)33,30(34,35)36)21-10-14-23(44-2)26(16-21)47(41,42)43/h3-16H,1-2H3,(H,38,39,40)(H,41,42,43)
InChIKeyVCRPWNHCODFHBI-UHFFFAOYSA-N
MW704.62 g/mol
LogP6.93
Rot. Bonds9

About 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid

2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid (PubChem CID 58214183) has the molecular formula C30H22F6O9S2 and a molecular weight of 704.62 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid
PubChem CID58214183
Molecular FormulaC30H22F6O9S2
Molecular Weight704.62 g/mol
Exact Mass704.06
IUPAC Name2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C30H22F6O9S2/c1-17-3-5-18(6-4-17)27(37)19-7-13-24(25(15-19)46(38,39)40)45-22-11-8-20(9-12-22)28(29(31,32)33,30(34,35)36)21-10-14-23(44-2)26(16-21)47(41,42)43/h3-16H,1-2H3,(H,38,39,40)(H,41,42,43)
InChIKeyVCRPWNHCODFHBI-UHFFFAOYSA-N
XLogP6.93
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.62
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid?
The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid (CID 58214183) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid.
What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid?
The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O.
What is the InChIKey of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid?
The InChIKey is VCRPWNHCODFHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6O9S2/c1-17-3-5-18(6-4-17)27(37)19-7-13-24(25(15-19)46(38,39)40)45-22-11-8-20(9-12-22)28(29(31,32)33,30(34,35)36)21-10-14-23(44-2)26(16-21)47(41,42)43/h3-16H,1-2H3,(H,38,39,40)(H,41,42,43).
What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid?
2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid has a molecular weight of 704.62 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxy-3-sulfophenyl)propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid is sourced from PubChem (CID 58214183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).