5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid

C29H18F6O16S4 — CID 89107612

IUPAC5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid
SMILESO=C(c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1)c1cc(C(c2ccc(O)c(C(=O)c3cc(S(=O)(=O)O)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(40,41)42)11-18(6-13)53(43,44)45)16-2-4-24(37)22(10-16)26(39)14-7-19(54(46,47)48)12-20(8-14)55(49,50)51/h1-12,36-37H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKeyFWZBOXXLBRZNRG-UHFFFAOYSA-N
MW864.70 g/mol
LogP3.96
Rot. Bonds10

About 5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid

5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid (PubChem CID 89107612) has the molecular formula C29H18F6O16S4 and a molecular weight of 864.70 g/mol. Its IUPAC name is 5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid
PubChem CID89107612
Molecular FormulaC29H18F6O16S4
Molecular Weight864.70 g/mol
Exact Mass863.94
IUPAC Name5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid
SMILESO=C(c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1)c1cc(C(c2ccc(O)c(C(=O)c3cc(S(=O)(=O)O)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(40,41)42)11-18(6-13)53(43,44)45)16-2-4-24(37)22(10-16)26(39)14-7-19(54(46,47)48)12-20(8-14)55(49,50)51/h1-12,36-37H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKeyFWZBOXXLBRZNRG-UHFFFAOYSA-N
XLogP3.96
TPSA292.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.70
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid (CID 89107612) is 5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid is O=C(c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1)c1cc(C(c2ccc(O)c(C(=O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid?
The InChIKey is FWZBOXXLBRZNRG-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(40,41)42)11-18(6-13)53(43,44)45)16-2-4-24(37)22(10-16)26(39)14-7-19(54(46,47)48)12-20(8-14)55(49,50)51/h1-12,36-37H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51).
What are the key properties of 5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid?
5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid has a molecular weight of 864.70 g/mol, XLogP of 3.96, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[3-(3,5-disulfobenzoyl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzoyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 89107612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).