2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline

C9H5ClF7NO2S — CID 2302339

IUPAC2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H5ClF7NO2S/c10-5-2-1-4(3-6(5)18)21(19,20)9(16,17)7(11,12)8(13,14)15/h1-3H,18H2
InChIKeySLRGGAGEPCXWET-UHFFFAOYSA-N
MW359.65 g/mol
LogP3.49
Rot. Bonds3

About 2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline

2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline (PubChem CID 2302339) has the molecular formula C9H5ClF7NO2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline
PubChem CID2302339
Molecular FormulaC9H5ClF7NO2S
Molecular Weight359.65 g/mol
Exact Mass358.96
IUPAC Name2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H5ClF7NO2S/c10-5-2-1-4(3-6(5)18)21(19,20)9(16,17)7(11,12)8(13,14)15/h1-3H,18H2
InChIKeySLRGGAGEPCXWET-UHFFFAOYSA-N
XLogP3.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline?
The IUPAC name of 2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline (CID 2302339) is 2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline?
The canonical SMILES for 2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline is Nc1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline?
The InChIKey is SLRGGAGEPCXWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF7NO2S/c10-5-2-1-4(3-6(5)18)21(19,20)9(16,17)7(11,12)8(13,14)15/h1-3H,18H2.
What are the key properties of 2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline?
2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline has a molecular weight of 359.65 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)aniline is sourced from PubChem (CID 2302339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).