[4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate

C14H10Cl2F2O6S4 — CID 153338246

IUPAC[4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cc(SSc2cc(OS(C)(=O)=O)c(F)cc2Cl)c(Cl)cc1F
InChIInChI=1S/C14H10Cl2F2O6S4/c1-27(19,20)23-11-5-13(7(15)3-9(11)17)25-26-14-6-12(24-28(2,21)22)10(18)4-8(14)16/h3-6H,1-2H3
InChIKeyHXFUDQWAQQEWGT-UHFFFAOYSA-N
MW511.40 g/mol
LogP4.75
Rot. Bonds7

About [4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate

[4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate (PubChem CID 153338246) has the molecular formula C14H10Cl2F2O6S4 and a molecular weight of 511.40 g/mol. Its IUPAC name is [4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate.

Molecular Properties

Compound Name[4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate
PubChem CID153338246
Molecular FormulaC14H10Cl2F2O6S4
Molecular Weight511.40 g/mol
Exact Mass509.87
IUPAC Name[4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cc(SSc2cc(OS(C)(=O)=O)c(F)cc2Cl)c(Cl)cc1F
InChIInChI=1S/C14H10Cl2F2O6S4/c1-27(19,20)23-11-5-13(7(15)3-9(11)17)25-26-14-6-12(24-28(2,21)22)10(18)4-8(14)16/h3-6H,1-2H3
InChIKeyHXFUDQWAQQEWGT-UHFFFAOYSA-N
XLogP4.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate?
The IUPAC name of [4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate (CID 153338246) is [4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate.
What is the SMILES notation for [4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate?
The canonical SMILES for [4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate is CS(=O)(=O)Oc1cc(SSc2cc(OS(C)(=O)=O)c(F)cc2Cl)c(Cl)cc1F.
What is the InChIKey of [4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate?
The InChIKey is HXFUDQWAQQEWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F2O6S4/c1-27(19,20)23-11-5-13(7(15)3-9(11)17)25-26-14-6-12(24-28(2,21)22)10(18)4-8(14)16/h3-6H,1-2H3.
What are the key properties of [4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate?
[4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate has a molecular weight of 511.40 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-[(2-chloro-4-fluoro-5-methylsulfonyloxyphenyl)disulfanyl]-2-fluorophenyl] methanesulfonate is sourced from PubChem (CID 153338246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).