5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione

C31H12F8O4S3 — CID 59270686

IUPAC5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione
SMILESO=C(c1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(C(=O)C(F)(F)F)cc5)s4)c4c3C(=O)C(F)(F)C4=O)s2)cc1)C(F)(F)F
InChIInChI=1S/C31H12F8O4S3/c32-29(33)27(42)21-22(28(29)43)24(20-12-10-18(45-20)14-3-7-16(8-4-14)26(41)31(37,38)39)46-23(21)19-11-9-17(44-19)13-1-5-15(6-2-13)25(40)30(34,35)36/h1-12H
InChIKeyRSFUWLQDDGGREL-UHFFFAOYSA-N
MW696.62 g/mol
LogP10.04
Rot. Bonds6

About 5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione

5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione (PubChem CID 59270686) has the molecular formula C31H12F8O4S3 and a molecular weight of 696.62 g/mol. Its IUPAC name is 5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione
PubChem CID59270686
Molecular FormulaC31H12F8O4S3
Molecular Weight696.62 g/mol
Exact Mass695.98
IUPAC Name5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione
SMILESO=C(c1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(C(=O)C(F)(F)F)cc5)s4)c4c3C(=O)C(F)(F)C4=O)s2)cc1)C(F)(F)F
InChIInChI=1S/C31H12F8O4S3/c32-29(33)27(42)21-22(28(29)43)24(20-12-10-18(45-20)14-3-7-16(8-4-14)26(41)31(37,38)39)46-23(21)19-11-9-17(44-19)13-1-5-15(6-2-13)25(40)30(34,35)36/h1-12H
InChIKeyRSFUWLQDDGGREL-UHFFFAOYSA-N
XLogP10.04
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.62
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione (CID 59270686) is 5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione is O=C(c1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(C(=O)C(F)(F)F)cc5)s4)c4c3C(=O)C(F)(F)C4=O)s2)cc1)C(F)(F)F.
What is the InChIKey of 5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione?
The InChIKey is RSFUWLQDDGGREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H12F8O4S3/c32-29(33)27(42)21-22(28(29)43)24(20-12-10-18(45-20)14-3-7-16(8-4-14)26(41)31(37,38)39)46-23(21)19-11-9-17(44-19)13-1-5-15(6-2-13)25(40)30(34,35)36/h1-12H.
What are the key properties of 5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione?
5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione has a molecular weight of 696.62 g/mol, XLogP of 10.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1,3-bis[5-[4-(2,2,2-trifluoroacetyl)phenyl]thiophen-2-yl]cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).