1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid

C28H24O5S — CID 151282495

IUPAC1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid
SMILESCCCOc1ccc(-c2cc3c(c(-c4ccc(O)cc4)c2S(=O)(=O)O)Cc2ccccc2-3)cc1
InChIInChI=1S/C28H24O5S/c1-2-15-33-22-13-9-18(10-14-22)24-17-25-23-6-4-3-5-20(23)16-26(25)27(28(24)34(30,31)32)19-7-11-21(29)12-8-19/h3-14,17,29H,2,15-16H2,1H3,(H,30,31,32)
InChIKeyNYRVNSVDXANLHM-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.33
Rot. Bonds6

About 1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid

1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid (PubChem CID 151282495) has the molecular formula C28H24O5S and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid
PubChem CID151282495
Molecular FormulaC28H24O5S
Molecular Weight472.56 g/mol
Exact Mass472.13
IUPAC Name1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid
SMILESCCCOc1ccc(-c2cc3c(c(-c4ccc(O)cc4)c2S(=O)(=O)O)Cc2ccccc2-3)cc1
InChIInChI=1S/C28H24O5S/c1-2-15-33-22-13-9-18(10-14-22)24-17-25-23-6-4-3-5-20(23)16-26(25)27(28(24)34(30,31)32)19-7-11-21(29)12-8-19/h3-14,17,29H,2,15-16H2,1H3,(H,30,31,32)
InChIKeyNYRVNSVDXANLHM-UHFFFAOYSA-N
XLogP6.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(1,2,2,3,3,4-Hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid
CID 121426779
2-(4-Fluoro-2-phenylmethoxyphenyl)-3-methylnaphthalene-1-sulfonic acid
CID 142776273
2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene;1-(2,4-dimethylphenyl)-2,4-dimethylbenzene;2-(4,5-dimethyl-2-sulfophenyl)-4,5-dimethylbenzenesulfonic acid;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;[2-(2-methoxy-4-methylphenyl)-5-methylphenyl]methanol;2,3,6,7-tetramethyl-9H-fluorene
CID 157233954
2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene
CID 159657807
1,2-bis(4-butoxyphenyl)-9H-fluorene;difluoromethanesulfonic acid
CID 157501212
5-Hydroxy-3-(1-phenylethyl)-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid
CID 19033609
5-Hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid
CID 19033657
2-[1-Hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid
CID 57029763
2-[1-Hydroxy-3,3,3-tris(4-methoxyphenyl)propyl]-4-methylbenzenesulfonic acid
CID 57205939
4-[4-[2,7-Dimethyl-9-[4-[4-(trioxidanylsulfanyl)butoxy]phenyl]fluoren-9-yl]phenoxy]butane-1-sulfonic acid
CID 57738984
5-Ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid
CID 58309827
3-(2-(Benzyloxy)-5-methylphenyl)-3-phenylpropyl-4-methylbenzenesulfonate
CID 86604788

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid?
The IUPAC name of 1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid (CID 151282495) is 1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid is CCCOc1ccc(-c2cc3c(c(-c4ccc(O)cc4)c2S(=O)(=O)O)Cc2ccccc2-3)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid?
The InChIKey is NYRVNSVDXANLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O5S/c1-2-15-33-22-13-9-18(10-14-22)24-17-25-23-6-4-3-5-20(23)16-26(25)27(28(24)34(30,31)32)19-7-11-21(29)12-8-19/h3-14,17,29H,2,15-16H2,1H3,(H,30,31,32).
What are the key properties of 1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid?
1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid has a molecular weight of 472.56 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-(4-propoxyphenyl)-9H-fluorene-2-sulfonic acid is sourced from PubChem (CID 151282495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).