(1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene

C21H8F8S2 — CID 132607101

IUPAC(1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene
SMILESFC1(F)C2=C3c4ccccc4S[C@@]3(F)[C@]3(F)Sc4ccccc4C3=C2C(F)(F)C1(F)F
InChIInChI=1S/C21H8F8S2/c22-17(23)15-13-9-5-1-3-7-11(9)30-19(13,26)20(27)14(10-6-2-4-8-12(10)31-20)16(15)18(24,25)21(17,28)29/h1-8H/t19-,20-/m1/s1
InChIKeyZKDZSXOIKAFCAX-WOJBJXKFSA-N
MW476.41 g/mol
LogP7.37
Rot. Bonds

About (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene

(1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene (PubChem CID 132607101) has the molecular formula C21H8F8S2 and a molecular weight of 476.41 g/mol. Its IUPAC name is (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene.

Molecular Properties

Compound Name(1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene
PubChem CID132607101
Molecular FormulaC21H8F8S2
Molecular Weight476.41 g/mol
Exact Mass475.99
IUPAC Name(1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene
SMILESFC1(F)C2=C3c4ccccc4S[C@@]3(F)[C@]3(F)Sc4ccccc4C3=C2C(F)(F)C1(F)F
InChIInChI=1S/C21H8F8S2/c22-17(23)15-13-9-5-1-3-7-11(9)30-19(13,26)20(27)14(10-6-2-4-8-12(10)31-20)16(15)18(24,25)21(17,28)29/h1-8H/t19-,20-/m1/s1
InChIKeyZKDZSXOIKAFCAX-WOJBJXKFSA-N
XLogP7.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene?
The IUPAC name of (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene (CID 132607101) is (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene.
What is the SMILES notation for (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene?
The canonical SMILES for (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene is FC1(F)C2=C3c4ccccc4S[C@@]3(F)[C@]3(F)Sc4ccccc4C3=C2C(F)(F)C1(F)F.
What is the InChIKey of (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene?
The InChIKey is ZKDZSXOIKAFCAX-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H8F8S2/c22-17(23)15-13-9-5-1-3-7-11(9)30-19(13,26)20(27)14(10-6-2-4-8-12(10)31-20)16(15)18(24,25)21(17,28)29/h1-8H/t19-,20-/m1/s1.
What are the key properties of (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene?
(1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene has a molecular weight of 476.41 g/mol, XLogP of 7.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1,2,12,12,13,13,14,14-octafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene is sourced from PubChem (CID 132607101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).