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

C29H18F6O10S2 — CID 89107619

IUPAC3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid
SMILESO=C(c1cccc(S(=O)(=O)O)c1)c1cc(C(c2ccc(O)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C29H18F6O10S2/c30-28(31,32)27(29(33,34)35,17-7-9-23(36)21(13-17)25(38)15-3-1-5-19(11-15)46(40,41)42)18-8-10-24(37)22(14-18)26(39)16-4-2-6-20(12-16)47(43,44)45/h1-14,36-37H,(H,40,41,42)(H,43,44,45)
InChIKeyXGRPZKCHVLATJK-UHFFFAOYSA-N
MW704.58 g/mol
LogP5.46
Rot. Bonds8

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

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid (PubChem CID 89107619) has the molecular formula C29H18F6O10S2 and a molecular weight of 704.58 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid
PubChem CID89107619
Molecular FormulaC29H18F6O10S2
Molecular Weight704.58 g/mol
Exact Mass704.02
IUPAC Name3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid
SMILESO=C(c1cccc(S(=O)(=O)O)c1)c1cc(C(c2ccc(O)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C29H18F6O10S2/c30-28(31,32)27(29(33,34)35,17-7-9-23(36)21(13-17)25(38)15-3-1-5-19(11-15)46(40,41)42)18-8-10-24(37)22(14-18)26(39)16-4-2-6-20(12-16)47(43,44)45/h1-14,36-37H,(H,40,41,42)(H,43,44,45)
InChIKeyXGRPZKCHVLATJK-UHFFFAOYSA-N
XLogP5.46
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.58
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid?
The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid (CID 89107619) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid?
The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid is O=C(c1cccc(S(=O)(=O)O)c1)c1cc(C(c2ccc(O)c(C(=O)c3cccc(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-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid?
The InChIKey is XGRPZKCHVLATJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6O10S2/c30-28(31,32)27(29(33,34)35,17-7-9-23(36)21(13-17)25(38)15-3-1-5-19(11-15)46(40,41)42)18-8-10-24(37)22(14-18)26(39)16-4-2-6-20(12-16)47(43,44)45/h1-14,36-37H,(H,40,41,42)(H,43,44,45).
What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid?
3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid has a molecular weight of 704.58 g/mol, XLogP of 5.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-sulfobenzoyl)phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid is sourced from PubChem (CID 89107619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).