1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene

C21H19ClO4S3 — CID 14066482

IUPAC1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene
SMILESO=S(=O)(c1ccccc1)C(CCSc1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19ClO4S3/c22-17-8-7-9-18(16-17)27-15-14-21(28(23,24)19-10-3-1-4-11-19)29(25,26)20-12-5-2-6-13-20/h1-13,16,21H,14-15H2
InChIKeyCJQSUKREUBQQCX-UHFFFAOYSA-N
MW467.03 g/mol
LogP5.10
Rot. Bonds8

About 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene

1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene (PubChem CID 14066482) has the molecular formula C21H19ClO4S3 and a molecular weight of 467.03 g/mol. Its IUPAC name is 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene
PubChem CID14066482
Molecular FormulaC21H19ClO4S3
Molecular Weight467.03 g/mol
Exact Mass466.01
IUPAC Name1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene
SMILESO=S(=O)(c1ccccc1)C(CCSc1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19ClO4S3/c22-17-8-7-9-18(16-17)27-15-14-21(28(23,24)19-10-3-1-4-11-19)29(25,26)20-12-5-2-6-13-20/h1-13,16,21H,14-15H2
InChIKeyCJQSUKREUBQQCX-UHFFFAOYSA-N
XLogP5.10
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.03
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485
1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene
CID 14066493
1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine
CID 79223389
2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile
CID 63053572
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
N-[2-(3-chlorophenyl)sulfanylethyl]formamide
CID 91574653
2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline
CID 62645754
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637
3-[(3-chlorophenyl)sulfonylamino]-N-(2-phenylsulfanylethyl)propanamide
CID 27887926

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene?
The IUPAC name of 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene (CID 14066482) is 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene.
What is the SMILES notation for 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene?
The canonical SMILES for 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene is O=S(=O)(c1ccccc1)C(CCSc1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene?
The InChIKey is CJQSUKREUBQQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO4S3/c22-17-8-7-9-18(16-17)27-15-14-21(28(23,24)19-10-3-1-4-11-19)29(25,26)20-12-5-2-6-13-20/h1-13,16,21H,14-15H2.
What are the key properties of 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene?
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene has a molecular weight of 467.03 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene is sourced from PubChem (CID 14066482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).