3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid

C29H18F6O16S4 — CID 58711248

IUPAC3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESO=C(c1cc(SOOO)cc(S(=O)(=O)O)c1)c1cc(C(c2ccc(O)c(C(=O)c3cc(SOOO)cc(S(=O)(=O)O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C29H18F6O16S4/c30-28(31,32)27(29(33,34)35,15-1-3-23(36)21(9-15)25(38)13-5-17(52-50-48-40)11-19(7-13)54(42,43)44)16-2-4-24(37)22(10-16)26(39)14-6-18(53-51-49-41)12-20(8-14)55(45,46)47/h1-12,36-37,40-41H,(H,42,43,44)(H,45,46,47)
InChIKeyAPRLUJNYDODWAL-UHFFFAOYSA-N
MW864.70 g/mol
LogP6.32
Rot. Bonds14

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 58711248) has the molecular formula C29H18F6O16S4 and a molecular weight of 864.70 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID58711248
Molecular FormulaC29H18F6O16S4
Molecular Weight864.70 g/mol
Exact Mass863.94
IUPAC Name3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESO=C(c1cc(SOOO)cc(S(=O)(=O)O)c1)c1cc(C(c2ccc(O)c(C(=O)c3cc(SOOO)cc(S(=O)(=O)O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C29H18F6O16S4/c30-28(31,32)27(29(33,34)35,15-1-3-23(36)21(9-15)25(38)13-5-17(52-50-48-40)11-19(7-13)54(42,43)44)16-2-4-24(37)22(10-16)26(39)14-6-18(53-51-49-41)12-20(8-14)55(45,46)47/h1-12,36-37,40-41H,(H,42,43,44)(H,45,46,47)
InChIKeyAPRLUJNYDODWAL-UHFFFAOYSA-N
XLogP6.32
TPSA260.72 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500864.70
LogP ≤ 56.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 58711248) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is O=C(c1cc(SOOO)cc(S(=O)(=O)O)c1)c1cc(C(c2ccc(O)c(C(=O)c3cc(SOOO)cc(S(=O)(=O)O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is APRLUJNYDODWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6O16S4/c30-28(31,32)27(29(33,34)35,15-1-3-23(36)21(9-15)25(38)13-5-17(52-50-48-40)11-19(7-13)54(42,43)44)16-2-4-24(37)22(10-16)26(39)14-6-18(53-51-49-41)12-20(8-14)55(45,46)47/h1-12,36-37,40-41H,(H,42,43,44)(H,45,46,47).
What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 864.70 g/mol, XLogP of 6.32, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 58711248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).