4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide

C10H6Cl2F9N3O6S3 — CID 10817418

IUPAC4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C10H6Cl2F9N3O6S3/c11-4-2(31(22,25)26)1-3(32(23,27)28)6(5(4)12)24-33(29,30)10(20,21)8(15,16)7(13,14)9(17,18)19/h1,24H,(H2,22,25,26)(H2,23,27,28)
InChIKeyRDZMYHLZUARPKF-UHFFFAOYSA-N
MW602.26 g/mol
LogP2.46
Rot. Bonds7

About 4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide

4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide (PubChem CID 10817418) has the molecular formula C10H6Cl2F9N3O6S3 and a molecular weight of 602.26 g/mol. Its IUPAC name is 4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide
PubChem CID10817418
Molecular FormulaC10H6Cl2F9N3O6S3
Molecular Weight602.26 g/mol
Exact Mass600.87
IUPAC Name4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C10H6Cl2F9N3O6S3/c11-4-2(31(22,25)26)1-3(32(23,27)28)6(5(4)12)24-33(29,30)10(20,21)8(15,16)7(13,14)9(17,18)19/h1,24H,(H2,22,25,26)(H2,23,27,28)
InChIKeyRDZMYHLZUARPKF-UHFFFAOYSA-N
XLogP2.46
TPSA166.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.26
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide?
The IUPAC name of 4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide (CID 10817418) is 4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide.
What is the SMILES notation for 4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide?
The canonical SMILES for 4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide is NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide?
The InChIKey is RDZMYHLZUARPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F9N3O6S3/c11-4-2(31(22,25)26)1-3(32(23,27)28)6(5(4)12)24-33(29,30)10(20,21)8(15,16)7(13,14)9(17,18)19/h1,24H,(H2,22,25,26)(H2,23,27,28).
What are the key properties of 4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide?
4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide has a molecular weight of 602.26 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzene-1,3-disulfonamide is sourced from PubChem (CID 10817418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).