4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride

C20H14Cl2O5S2 — CID 10672012

IUPAC4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride
SMILESCC(=O)c1cc(-c2ccc(S(=O)(=O)Cl)cc2)cc(-c2ccc(S(=O)(=O)Cl)cc2)c1
InChIInChI=1S/C20H14Cl2O5S2/c1-13(23)16-10-17(14-2-6-19(7-3-14)28(21,24)25)12-18(11-16)15-4-8-20(9-5-15)29(22,26)27/h2-12H,1H3
InChIKeySJFPIFHUOLZGRG-UHFFFAOYSA-N
MW469.37 g/mol
LogP5.08
Rot. Bonds5

About 4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride

4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride (PubChem CID 10672012) has the molecular formula C20H14Cl2O5S2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride
PubChem CID10672012
Molecular FormulaC20H14Cl2O5S2
Molecular Weight469.37 g/mol
Exact Mass467.97
IUPAC Name4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride
SMILESCC(=O)c1cc(-c2ccc(S(=O)(=O)Cl)cc2)cc(-c2ccc(S(=O)(=O)Cl)cc2)c1
InChIInChI=1S/C20H14Cl2O5S2/c1-13(23)16-10-17(14-2-6-19(7-3-14)28(21,24)25)12-18(11-16)15-4-8-20(9-5-15)29(22,26)27/h2-12H,1H3
InChIKeySJFPIFHUOLZGRG-UHFFFAOYSA-N
XLogP5.08
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride (CID 10672012) is 4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride is CC(=O)c1cc(-c2ccc(S(=O)(=O)Cl)cc2)cc(-c2ccc(S(=O)(=O)Cl)cc2)c1.
What is the InChIKey of 4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride?
The InChIKey is SJFPIFHUOLZGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2O5S2/c1-13(23)16-10-17(14-2-6-19(7-3-14)28(21,24)25)12-18(11-16)15-4-8-20(9-5-15)29(22,26)27/h2-12H,1H3.
What are the key properties of 4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride?
4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride has a molecular weight of 469.37 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride is sourced from PubChem (CID 10672012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).