4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol

C12H8Cl2F2O2S2 — CID 129089572

IUPAC4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol
SMILESOC1=C(F)C=C(Cl)C(SSc2cc(O)c(F)cc2Cl)C1
InChIInChI=1S/C12H8Cl2F2O2S2/c13-5-1-7(15)9(17)3-11(5)19-20-12-4-10(18)8(16)2-6(12)14/h1-3,12,17-18H,4H2
InChIKeyHENBNVZCCLWDJI-UHFFFAOYSA-N
MW357.23 g/mol
LogP5.56
Rot. Bonds3

About 4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol

4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol (PubChem CID 129089572) has the molecular formula C12H8Cl2F2O2S2 and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol.

Molecular Properties

Compound Name4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol
PubChem CID129089572
Molecular FormulaC12H8Cl2F2O2S2
Molecular Weight357.23 g/mol
Exact Mass355.93
IUPAC Name4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol
SMILESOC1=C(F)C=C(Cl)C(SSc2cc(O)c(F)cc2Cl)C1
InChIInChI=1S/C12H8Cl2F2O2S2/c13-5-1-7(15)9(17)3-11(5)19-20-12-4-10(18)8(16)2-6(12)14/h1-3,12,17-18H,4H2
InChIKeyHENBNVZCCLWDJI-UHFFFAOYSA-N
XLogP5.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.23
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol?
The IUPAC name of 4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol (CID 129089572) is 4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol.
What is the SMILES notation for 4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol?
The canonical SMILES for 4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol is OC1=C(F)C=C(Cl)C(SSc2cc(O)c(F)cc2Cl)C1.
What is the InChIKey of 4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol?
The InChIKey is HENBNVZCCLWDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F2O2S2/c13-5-1-7(15)9(17)3-11(5)19-20-12-4-10(18)8(16)2-6(12)14/h1-3,12,17-18H,4H2.
What are the key properties of 4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol?
4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol has a molecular weight of 357.23 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-chloro-4-fluoro-5-hydroxycyclohexa-2,4-dien-1-yl)disulfanyl]-2-fluorophenol is sourced from PubChem (CID 129089572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).