9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid

C29H18F6O8S2 — CID 121426779

IUPAC9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(OC3(F)C(F)C(F)(F)C3(F)F)cc1)c1cc(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C29H18F6O8S2/c30-25-27(31,32)29(34,35)28(25,33)43-18-7-3-16(4-8-18)26(15-1-5-17(36)6-2-15)23-13-19(44(37,38)39)9-11-21(23)22-12-10-20(14-24(22)26)45(40,41)42/h1-14,25,36H,(H,37,38,39)(H,40,41,42)
InChIKeyAZHLDLPNBNMUKE-UHFFFAOYSA-N
MW672.58 g/mol
LogP5.92
Rot. Bonds6

About 9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid

9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid (PubChem CID 121426779) has the molecular formula C29H18F6O8S2 and a molecular weight of 672.58 g/mol. Its IUPAC name is 9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid.

Molecular Properties

Compound Name9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid
PubChem CID121426779
Molecular FormulaC29H18F6O8S2
Molecular Weight672.58 g/mol
Exact Mass672.03
IUPAC Name9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(OC3(F)C(F)C(F)(F)C3(F)F)cc1)c1cc(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C29H18F6O8S2/c30-25-27(31,32)29(34,35)28(25,33)43-18-7-3-16(4-8-18)26(15-1-5-17(36)6-2-15)23-13-19(44(37,38)39)9-11-21(23)22-12-10-20(14-24(22)26)45(40,41)42/h1-14,25,36H,(H,37,38,39)(H,40,41,42)
InChIKeyAZHLDLPNBNMUKE-UHFFFAOYSA-N
XLogP5.92
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.58
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid?
The IUPAC name of 9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid (CID 121426779) is 9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid.
What is the SMILES notation for 9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid?
The canonical SMILES for 9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid is O=S(=O)(O)c1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(OC3(F)C(F)C(F)(F)C3(F)F)cc1)c1cc(S(=O)(=O)O)ccc1-2.
What is the InChIKey of 9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid?
The InChIKey is AZHLDLPNBNMUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6O8S2/c30-25-27(31,32)29(34,35)28(25,33)43-18-7-3-16(4-8-18)26(15-1-5-17(36)6-2-15)23-13-19(44(37,38)39)9-11-21(23)22-12-10-20(14-24(22)26)45(40,41)42/h1-14,25,36H,(H,37,38,39)(H,40,41,42).
What are the key properties of 9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid?
9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid has a molecular weight of 672.58 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1,2,2,3,3,4-hexafluorocyclobutyl)oxyphenyl]-9-(4-hydroxyphenyl)fluorene-2,7-disulfonic acid is sourced from PubChem (CID 121426779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).