2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide

C16H16Cl4F2N2O4S2 — CID 160868828

IUPAC2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(F)c(Cl)c1.Nc1ccc(F)c(Cl)c1.O=S(=O)(Cl)CCCl
InChIInChI=1S/C8H7ClFNO2S.C6H5ClFN.C2H4Cl2O2S/c1-2-14(12,13)11-6-3-4-8(10)7(9)5-6;7-5-3-4(9)1-2-6(5)8;3-1-2-7(4,5)6/h2-5,11H,1H2;1-3H,9H2;1-2H2
InChIKeySLMLXHLPDRMOOY-UHFFFAOYSA-N
MW544.26 g/mol
LogP5.22
Rot. Bonds5

About 2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide

2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide (PubChem CID 160868828) has the molecular formula C16H16Cl4F2N2O4S2 and a molecular weight of 544.26 g/mol. Its IUPAC name is 2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide.

Molecular Properties

Compound Name2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide
PubChem CID160868828
Molecular FormulaC16H16Cl4F2N2O4S2
Molecular Weight544.26 g/mol
Exact Mass541.93
IUPAC Name2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(F)c(Cl)c1.Nc1ccc(F)c(Cl)c1.O=S(=O)(Cl)CCCl
InChIInChI=1S/C8H7ClFNO2S.C6H5ClFN.C2H4Cl2O2S/c1-2-14(12,13)11-6-3-4-8(10)7(9)5-6;7-5-3-4(9)1-2-6(5)8;3-1-2-7(4,5)6/h2-5,11H,1H2;1-3H,9H2;1-2H2
InChIKeySLMLXHLPDRMOOY-UHFFFAOYSA-N
XLogP5.22
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.26
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide?
The IUPAC name of 2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide (CID 160868828) is 2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide.
What is the SMILES notation for 2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide?
The canonical SMILES for 2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(F)c(Cl)c1.Nc1ccc(F)c(Cl)c1.O=S(=O)(Cl)CCCl.
What is the InChIKey of 2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide?
The InChIKey is SLMLXHLPDRMOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO2S.C6H5ClFN.C2H4Cl2O2S/c1-2-14(12,13)11-6-3-4-8(10)7(9)5-6;7-5-3-4(9)1-2-6(5)8;3-1-2-7(4,5)6/h2-5,11H,1H2;1-3H,9H2;1-2H2.
What are the key properties of 2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide?
2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide has a molecular weight of 544.26 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethanesulfonyl chloride;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)ethenesulfonamide is sourced from PubChem (CID 160868828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).