CID 21124333

C9H13Cl2N4O5S-2 — CID 21124333

IUPAC—
SMILESO=S(=O)([O-])[O-].[H]N=C(N)N.[NH]CCOc1c(Cl)cccc1Cl
InChIInChI=1S/C8H8Cl2NO.CH5N3.H2O4S/c9-6-2-1-3-7(10)8(6)12-5-4-11;2-1(3)4;1-5(2,3)4/h1-3,11H,4-5H2;(H5,2,3,4);(H2,1,2,3,4)/p-2
InChIKeyXPOOCCYYSGKFSU-UHFFFAOYSA-L
MW360.20 g/mol
LogP0.16
Rot. Bonds3

About CID 21124333

CID 21124333 (PubChem CID 21124333) has the molecular formula C9H13Cl2N4O5S-2 and a molecular weight of 360.20 g/mol.

Molecular Properties

Compound NameCID 21124333
PubChem CID21124333
Molecular FormulaC9H13Cl2N4O5S-2
Molecular Weight360.20 g/mol
Exact Mass359.00
IUPAC Name—
SMILESO=S(=O)([O-])[O-].[H]N=C(N)N.[NH]CCOc1c(Cl)cccc1Cl
InChIInChI=1S/C8H8Cl2NO.CH5N3.H2O4S/c9-6-2-1-3-7(10)8(6)12-5-4-11;2-1(3)4;1-5(2,3)4/h1-3,11H,4-5H2;(H5,2,3,4);(H2,1,2,3,4)/p-2
InChIKeyXPOOCCYYSGKFSU-UHFFFAOYSA-L
XLogP0.16
TPSA189.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 21124333?
The IUPAC name of CID 21124333 (CID 21124333) is not available.
What is the SMILES notation for CID 21124333?
The canonical SMILES for CID 21124333 is O=S(=O)([O-])[O-].[H]N=C(N)N.[NH]CCOc1c(Cl)cccc1Cl.
What is the InChIKey of CID 21124333?
The InChIKey is XPOOCCYYSGKFSU-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8Cl2NO.CH5N3.H2O4S/c9-6-2-1-3-7(10)8(6)12-5-4-11;2-1(3)4;1-5(2,3)4/h1-3,11H,4-5H2;(H5,2,3,4);(H2,1,2,3,4)/p-2.
What are the key properties of CID 21124333?
CID 21124333 has a molecular weight of 360.20 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21124333 is sourced from PubChem (CID 21124333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).