1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene

C22H22O4S3 — CID 14066485

IUPAC1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
SMILESCc1ccc(SCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H22O4S3/c1-18-12-14-19(15-13-18)27-17-16-22(28(23,24)20-8-4-2-5-9-20)29(25,26)21-10-6-3-7-11-21/h2-15,22H,16-17H2,1H3
InChIKeyIJLIVQFDCWHAON-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.75
Rot. Bonds8

About 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene

1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene (PubChem CID 14066485) has the molecular formula C22H22O4S3 and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
PubChem CID14066485
Molecular FormulaC22H22O4S3
Molecular Weight446.62 g/mol
Exact Mass446.07
IUPAC Name1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
SMILESCc1ccc(SCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H22O4S3/c1-18-12-14-19(15-13-18)27-17-16-22(28(23,24)20-8-4-2-5-9-20)29(25,26)21-10-6-3-7-11-21/h2-15,22H,16-17H2,1H3
InChIKeyIJLIVQFDCWHAON-UHFFFAOYSA-N
XLogP4.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-3-chlorobenzene
CID 14066482
N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide
CID 132509348
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene
CID 14066493
1-methyl-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 162410054
1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene
CID 11313696
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide
CID 135064875
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
CID 146617256
4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
2-(benzenesulfonyl)ethylsulfanylbenzene
CID 737205

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene?
The IUPAC name of 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene (CID 14066485) is 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene.
What is the SMILES notation for 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene?
The canonical SMILES for 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene is Cc1ccc(SCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene?
The InChIKey is IJLIVQFDCWHAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S3/c1-18-12-14-19(15-13-18)27-17-16-22(28(23,24)20-8-4-2-5-9-20)29(25,26)21-10-6-3-7-11-21/h2-15,22H,16-17H2,1H3.
What are the key properties of 1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene?
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene has a molecular weight of 446.62 g/mol, XLogP of 4.75, 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]-4-methylbenzene is sourced from PubChem (CID 14066485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).