5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid

C39H26O16S4 — CID 89107613

IUPAC5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid
SMILESO=C(c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1)c1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1cc(C(=O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)ccc1-2
InChIInChI=1S/C39H26O16S4/c40-27-7-3-25(4-8-27)39(26-5-9-28(41)10-6-26)35-17-21(37(42)23-13-29(56(44,45)46)19-30(14-23)57(47,48)49)1-11-33(35)34-12-2-22(18-36(34)39)38(43)24-15-31(58(50,51)52)20-32(16-24)59(53,54)55/h1-20,40-41H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyFCWMXVPMLGEOMS-UHFFFAOYSA-N
MW878.89 g/mol
LogP4.91
Rot. Bonds10

About 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid

5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid (PubChem CID 89107613) has the molecular formula C39H26O16S4 and a molecular weight of 878.89 g/mol. Its IUPAC name is 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid
PubChem CID89107613
Molecular FormulaC39H26O16S4
Molecular Weight878.89 g/mol
Exact Mass878.01
IUPAC Name5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid
SMILESO=C(c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1)c1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1cc(C(=O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)ccc1-2
InChIInChI=1S/C39H26O16S4/c40-27-7-3-25(4-8-27)39(26-5-9-28(41)10-6-26)35-17-21(37(42)23-13-29(56(44,45)46)19-30(14-23)57(47,48)49)1-11-33(35)34-12-2-22(18-36(34)39)38(43)24-15-31(58(50,51)52)20-32(16-24)59(53,54)55/h1-20,40-41H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyFCWMXVPMLGEOMS-UHFFFAOYSA-N
XLogP4.91
TPSA292.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.89
LogP ≤ 54.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-(4-fluorobenzoyl)-9,9-diphenylfluoren-2-yl]-(4-fluorophenyl)methanone
CID 166451829
4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
CID 159433039
[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;[3-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]phenyl]methanone
CID 158080049
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 58711281
4-[2,7-dibromo-9-(3,5-dimethylphenyl)fluoren-9-yl]phenol
CID 174433449
CID 131880553
CID 131880553
bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741
[4-[4-[9-[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;methanesulfonic acid;trioxidanylsulfanylmethane
CID 91146218
bis(3,4-dimethylphenyl)methanone;2,7-dimethyl-9,9-bis(4-methylphenyl)fluorene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;2,3,6,7-tetramethylnaphthalene;1,2,4-trimethylbenzene;1,3,7-trimethylnaphthalene;2,3,6-trimethylnaphthalene
CID 161097071
sodium;3,5-disulfobenzoic acid;hydride
CID 175227594
4-(2-bromo-9-phenylfluoren-9-yl)phenol
CID 146438862

Frequently Asked Questions

What is the IUPAC name of 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid (CID 89107613) is 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid is O=C(c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1)c1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1cc(C(=O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)ccc1-2.
What is the InChIKey of 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid?
The InChIKey is FCWMXVPMLGEOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26O16S4/c40-27-7-3-25(4-8-27)39(26-5-9-28(41)10-6-26)35-17-21(37(42)23-13-29(56(44,45)46)19-30(14-23)57(47,48)49)1-11-33(35)34-12-2-22(18-36(34)39)38(43)24-15-31(58(50,51)52)20-32(16-24)59(53,54)55/h1-20,40-41H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55).
What are the key properties of 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid?
5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid has a molecular weight of 878.89 g/mol, XLogP of 4.91, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(3,5-disulfobenzoyl)-9,9-bis(4-hydroxyphenyl)fluorene-2-carbonyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 89107613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).