2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole

C30H30F10O2S2 — CID 132595503

IUPAC2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESFC(F)(F)C(F)(F)CCCCCCOc1ccc2c(c1)sc1c3ccc(OCCCCCCC(F)(F)C(F)(F)F)cc3sc21
InChIInChI=1S/C30H30F10O2S2/c31-27(32,29(35,36)37)13-5-1-3-7-15-41-19-9-11-21-23(17-19)43-26-22-12-10-20(18-24(22)44-25(21)26)42-16-8-4-2-6-14-28(33,34)30(38,39)40/h9-12,17-18H,1-8,13-16H2
InChIKeyUFNFVOHJGZETBN-UHFFFAOYSA-N
MW676.68 g/mol
LogP12.32
Rot. Bonds16

About 2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole

2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 132595503) has the molecular formula C30H30F10O2S2 and a molecular weight of 676.68 g/mol. Its IUPAC name is 2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID132595503
Molecular FormulaC30H30F10O2S2
Molecular Weight676.68 g/mol
Exact Mass676.15
IUPAC Name2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESFC(F)(F)C(F)(F)CCCCCCOc1ccc2c(c1)sc1c3ccc(OCCCCCCC(F)(F)C(F)(F)F)cc3sc21
InChIInChI=1S/C30H30F10O2S2/c31-27(32,29(35,36)37)13-5-1-3-7-15-41-19-9-11-21-23(17-19)43-26-22-12-10-20(18-24(22)44-25(21)26)42-16-8-4-2-6-14-28(33,34)30(38,39)40/h9-12,17-18H,1-8,13-16H2
InChIKeyUFNFVOHJGZETBN-UHFFFAOYSA-N
XLogP12.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.68
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole (CID 132595503) is 2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole is FC(F)(F)C(F)(F)CCCCCCOc1ccc2c(c1)sc1c3ccc(OCCCCCCC(F)(F)C(F)(F)F)cc3sc21.
What is the InChIKey of 2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is UFNFVOHJGZETBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F10O2S2/c31-27(32,29(35,36)37)13-5-1-3-7-15-41-19-9-11-21-23(17-19)43-26-22-12-10-20(18-24(22)44-25(21)26)42-16-8-4-2-6-14-28(33,34)30(38,39)40/h9-12,17-18H,1-8,13-16H2.
What are the key properties of 2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole?
2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 676.68 g/mol, XLogP of 12.32, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(7,7,8,8,8-pentafluorooctoxy)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 132595503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).