1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene

C22H30O4S2 — CID 160503976

IUPAC1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
SMILESCCCCCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCCCC)cc2)cc1
InChIInChI=1S/C22H30O4S2/c1-3-5-7-17-27(23,24)21-13-9-19(10-14-21)20-11-15-22(16-12-20)28(25,26)18-8-6-4-2/h9-16H,3-8,17-18H2,1-2H3
InChIKeyKXHCREHHUWRLBA-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.28
Rot. Bonds11

About 1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene

1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene (PubChem CID 160503976) has the molecular formula C22H30O4S2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
PubChem CID160503976
Molecular FormulaC22H30O4S2
Molecular Weight422.61 g/mol
Exact Mass422.16
IUPAC Name1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
SMILESCCCCCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCCCC)cc2)cc1
InChIInChI=1S/C22H30O4S2/c1-3-5-7-17-27(23,24)21-13-9-19(10-14-21)20-11-15-22(16-12-20)28(25,26)18-8-6-4-2/h9-16H,3-8,17-18H2,1-2H3
InChIKeyKXHCREHHUWRLBA-UHFFFAOYSA-N
XLogP5.28
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexylsulfonyl-4-phenylbenzene
CID 69120078
1-(4-heptylsulfonylphenyl)-4-isocyanobenzene
CID 123701648
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
4-pentylsulfonylphenol
CID 67000666
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine
CID 143879310
1-octylsulfanyl-4-octylsulfonylbenzene
CID 15185305
1-(4-heptylsulfonylphenyl)propan-2-one
CID 70528394
5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin
CID 136900324

Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene?
The IUPAC name of 1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene (CID 160503976) is 1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene.
What is the SMILES notation for 1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene?
The canonical SMILES for 1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene is CCCCCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCCCC)cc2)cc1.
What is the InChIKey of 1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene?
The InChIKey is KXHCREHHUWRLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S2/c1-3-5-7-17-27(23,24)21-13-9-19(10-14-21)20-11-15-22(16-12-20)28(25,26)18-8-6-4-2/h9-16H,3-8,17-18H2,1-2H3.
What are the key properties of 1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene?
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene has a molecular weight of 422.61 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene is sourced from PubChem (CID 160503976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).