4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid

C18H12F8N6O4S2 — CID 90056789

IUPAC4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
SMILES[N-]=[N+]=NC1=C(F)C(F)(CCSSCCC2(F)C(F)=C(N=[N+]=[N-])C(F)=C(F)C2C(=O)O)C(C(=O)O)C(F)=C1F
InChIInChI=1S/C18H12F8N6O4S2/c19-7-5(15(33)34)17(25,13(23)11(9(7)21)29-31-27)1-3-37-38-4-2-18(26)6(16(35)36)8(20)10(22)12(14(18)24)30-32-28/h5-6H,1-4H2,(H,33,34)(H,35,36)
InChIKeyDJEJLJDPSLJVIW-UHFFFAOYSA-N
MW592.45 g/mol
LogP7.28
Rot. Bonds11

About 4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid

4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 90056789) has the molecular formula C18H12F8N6O4S2 and a molecular weight of 592.45 g/mol. Its IUPAC name is 4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID90056789
Molecular FormulaC18H12F8N6O4S2
Molecular Weight592.45 g/mol
Exact Mass592.02
IUPAC Name4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
SMILES[N-]=[N+]=NC1=C(F)C(F)(CCSSCCC2(F)C(F)=C(N=[N+]=[N-])C(F)=C(F)C2C(=O)O)C(C(=O)O)C(F)=C1F
InChIInChI=1S/C18H12F8N6O4S2/c19-7-5(15(33)34)17(25,13(23)11(9(7)21)29-31-27)1-3-37-38-4-2-18(26)6(16(35)36)8(20)10(22)12(14(18)24)30-32-28/h5-6H,1-4H2,(H,33,34)(H,35,36)
InChIKeyDJEJLJDPSLJVIW-UHFFFAOYSA-N
XLogP7.28
TPSA172.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.45
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid (CID 90056789) is 4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid is [N-]=[N+]=NC1=C(F)C(F)(CCSSCCC2(F)C(F)=C(N=[N+]=[N-])C(F)=C(F)C2C(=O)O)C(C(=O)O)C(F)=C1F.
What is the InChIKey of 4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DJEJLJDPSLJVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F8N6O4S2/c19-7-5(15(33)34)17(25,13(23)11(9(7)21)29-31-27)1-3-37-38-4-2-18(26)6(16(35)36)8(20)10(22)12(14(18)24)30-32-28/h5-6H,1-4H2,(H,33,34)(H,35,36).
What are the key properties of 4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 592.45 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 90056789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).