4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide

C12H7ClF5N3O6S3 — CID 10673405

IUPAC4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIInChI=1S/C12H7ClF5N3O6S3/c13-3-1-4(6(29(20,24)25)2-5(3)28(19,22)23)21-30(26,27)12-10(17)8(15)7(14)9(16)11(12)18/h1-2,21H,(H2,19,22,23)(H2,20,24,25)
InChIKeyZBLJCLKBDJGJAM-UHFFFAOYSA-N
MW515.85 g/mol
LogP1.13
Rot. Bonds5

About 4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide

4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide (PubChem CID 10673405) has the molecular formula C12H7ClF5N3O6S3 and a molecular weight of 515.85 g/mol. Its IUPAC name is 4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide
PubChem CID10673405
Molecular FormulaC12H7ClF5N3O6S3
Molecular Weight515.85 g/mol
Exact Mass514.91
IUPAC Name4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIInChI=1S/C12H7ClF5N3O6S3/c13-3-1-4(6(29(20,24)25)2-5(3)28(19,22)23)21-30(26,27)12-10(17)8(15)7(14)9(16)11(12)18/h1-2,21H,(H2,19,22,23)(H2,20,24,25)
InChIKeyZBLJCLKBDJGJAM-UHFFFAOYSA-N
XLogP1.13
TPSA166.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.85
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide?
The IUPAC name of 4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide (CID 10673405) is 4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide.
What is the SMILES notation for 4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide?
The canonical SMILES for 4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide is NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl.
What is the InChIKey of 4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide?
The InChIKey is ZBLJCLKBDJGJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF5N3O6S3/c13-3-1-4(6(29(20,24)25)2-5(3)28(19,22)23)21-30(26,27)12-10(17)8(15)7(14)9(16)11(12)18/h1-2,21H,(H2,19,22,23)(H2,20,24,25).
What are the key properties of 4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide?
4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide has a molecular weight of 515.85 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]benzene-1,3-disulfonamide is sourced from PubChem (CID 10673405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).