5-chloro-2-(3-fluoropropylsulfonyl)aniline

C9H11ClFNO2S — CID 81175377

IUPAC5-chloro-2-(3-fluoropropylsulfonyl)aniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)CCCF
InChIInChI=1S/C9H11ClFNO2S/c10-7-2-3-9(8(12)6-7)15(13,14)5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyCQXAPTYZMYVUKA-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.06
Rot. Bonds4

About 5-chloro-2-(3-fluoropropylsulfonyl)aniline

5-chloro-2-(3-fluoropropylsulfonyl)aniline (PubChem CID 81175377) has the molecular formula C9H11ClFNO2S and a molecular weight of 251.71 g/mol. Its IUPAC name is 5-chloro-2-(3-fluoropropylsulfonyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(3-fluoropropylsulfonyl)aniline
PubChem CID81175377
Molecular FormulaC9H11ClFNO2S
Molecular Weight251.71 g/mol
Exact Mass251.02
IUPAC Name5-chloro-2-(3-fluoropropylsulfonyl)aniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)CCCF
InChIInChI=1S/C9H11ClFNO2S/c10-7-2-3-9(8(12)6-7)15(13,14)5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyCQXAPTYZMYVUKA-UHFFFAOYSA-N
XLogP2.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluoropropylsulfonyl)aniline?
The IUPAC name of 5-chloro-2-(3-fluoropropylsulfonyl)aniline (CID 81175377) is 5-chloro-2-(3-fluoropropylsulfonyl)aniline.
What is the SMILES notation for 5-chloro-2-(3-fluoropropylsulfonyl)aniline?
The canonical SMILES for 5-chloro-2-(3-fluoropropylsulfonyl)aniline is Nc1cc(Cl)ccc1S(=O)(=O)CCCF.
What is the InChIKey of 5-chloro-2-(3-fluoropropylsulfonyl)aniline?
The InChIKey is CQXAPTYZMYVUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNO2S/c10-7-2-3-9(8(12)6-7)15(13,14)5-1-4-11/h2-3,6H,1,4-5,12H2.
What are the key properties of 5-chloro-2-(3-fluoropropylsulfonyl)aniline?
5-chloro-2-(3-fluoropropylsulfonyl)aniline has a molecular weight of 251.71 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluoropropylsulfonyl)aniline is sourced from PubChem (CID 81175377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).