5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione

C14H10F4O4S2 — CID 16739283

IUPAC5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C14H10F4O4S2/c15-7-5-6(8(16)10(18)9(7)17)12(22)14(24-4-2-20)13(11(5)21)23-3-1-19/h19-20H,1-4H2
InChIKeyBHSNUJTYMFHYGW-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.28
Rot. Bonds6

About 5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione

5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione (PubChem CID 16739283) has the molecular formula C14H10F4O4S2 and a molecular weight of 382.36 g/mol. Its IUPAC name is 5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione
PubChem CID16739283
Molecular FormulaC14H10F4O4S2
Molecular Weight382.36 g/mol
Exact Mass382.00
IUPAC Name5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C14H10F4O4S2/c15-7-5-6(8(16)10(18)9(7)17)12(22)14(24-4-2-20)13(11(5)21)23-3-1-19/h19-20H,1-4H2
InChIKeyBHSNUJTYMFHYGW-UHFFFAOYSA-N
XLogP2.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione?
The IUPAC name of 5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione (CID 16739283) is 5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione.
What is the SMILES notation for 5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione?
The canonical SMILES for 5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione is O=C1C(SCCO)=C(SCCO)C(=O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione?
The InChIKey is BHSNUJTYMFHYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4O4S2/c15-7-5-6(8(16)10(18)9(7)17)12(22)14(24-4-2-20)13(11(5)21)23-3-1-19/h19-20H,1-4H2.
What are the key properties of 5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione?
5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione has a molecular weight of 382.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrafluoro-2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione is sourced from PubChem (CID 16739283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).