9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid

C29H16F6O8S2 — CID 87813181

IUPAC9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1cc(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C29H16F6O8S2/c30-25(31)27(34)42-17-5-1-15(2-6-17)29(16-3-7-18(8-4-16)43-28(35)26(32)33)23-13-19(44(36,37)38)9-11-21(23)22-12-10-20(14-24(22)29)45(39,40)41/h1-14H,(H,36,37,38)(H,39,40,41)
InChIKeyOJJIHHDYNJWIBL-UHFFFAOYSA-N
MW670.56 g/mol
LogP7.37
Rot. Bonds8

About 9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid

9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid (PubChem CID 87813181) has the molecular formula C29H16F6O8S2 and a molecular weight of 670.56 g/mol. Its IUPAC name is 9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid.

Molecular Properties

Compound Name9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid
PubChem CID87813181
Molecular FormulaC29H16F6O8S2
Molecular Weight670.56 g/mol
Exact Mass670.02
IUPAC Name9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1cc(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C29H16F6O8S2/c30-25(31)27(34)42-17-5-1-15(2-6-17)29(16-3-7-18(8-4-16)43-28(35)26(32)33)23-13-19(44(36,37)38)9-11-21(23)22-12-10-20(14-24(22)29)45(39,40)41/h1-14H,(H,36,37,38)(H,39,40,41)
InChIKeyOJJIHHDYNJWIBL-UHFFFAOYSA-N
XLogP7.37
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.56
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid?
The IUPAC name of 9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid (CID 87813181) is 9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid.
What is the SMILES notation for 9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid?
The canonical SMILES for 9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid is O=S(=O)(O)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1cc(S(=O)(=O)O)ccc1-2.
What is the InChIKey of 9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid?
The InChIKey is OJJIHHDYNJWIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6O8S2/c30-25(31)27(34)42-17-5-1-15(2-6-17)29(16-3-7-18(8-4-16)43-28(35)26(32)33)23-13-19(44(36,37)38)9-11-21(23)22-12-10-20(14-24(22)29)45(39,40)41/h1-14H,(H,36,37,38)(H,39,40,41).
What are the key properties of 9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid?
9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid has a molecular weight of 670.56 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid is sourced from PubChem (CID 87813181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).