2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione

C14H8Cl2F4O2S2 — CID 142763748

IUPAC2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione
SMILESO=C1C(SCCCl)=C(SCCCl)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C14H8Cl2F4O2S2/c15-1-3-23-13-11(21)5-6(12(22)14(13)24-4-2-16)8(18)10(20)9(19)7(5)17/h1-4H2
InChIKeyQBRRMFYCTPRXJU-UHFFFAOYSA-N
MW419.25 g/mol
LogP4.78
Rot. Bonds6

About 2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione

2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione (PubChem CID 142763748) has the molecular formula C14H8Cl2F4O2S2 and a molecular weight of 419.25 g/mol. Its IUPAC name is 2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione
PubChem CID142763748
Molecular FormulaC14H8Cl2F4O2S2
Molecular Weight419.25 g/mol
Exact Mass417.93
IUPAC Name2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione
SMILESO=C1C(SCCCl)=C(SCCCl)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C14H8Cl2F4O2S2/c15-1-3-23-13-11(21)5-6(12(22)14(13)24-4-2-16)8(18)10(20)9(19)7(5)17/h1-4H2
InChIKeyQBRRMFYCTPRXJU-UHFFFAOYSA-N
XLogP4.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione?
The IUPAC name of 2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione (CID 142763748) is 2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione?
The canonical SMILES for 2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione is O=C1C(SCCCl)=C(SCCCl)C(=O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione?
The InChIKey is QBRRMFYCTPRXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F4O2S2/c15-1-3-23-13-11(21)5-6(12(22)14(13)24-4-2-16)8(18)10(20)9(19)7(5)17/h1-4H2.
What are the key properties of 2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione?
2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione has a molecular weight of 419.25 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-chloroethylsulfanyl)-5,6,7,8-tetrafluoronaphthalene-1,4-dione is sourced from PubChem (CID 142763748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).