1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene

C17H19ClO2S2 — CID 55989423

IUPAC1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene
SMILESCC(SCCCS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO2S2/c1-14(15-8-10-16(18)11-9-15)21-12-5-13-22(19,20)17-6-3-2-4-7-17/h2-4,6-11,14H,5,12-13H2,1H3
InChIKeyFNZODDKYLABNHY-UHFFFAOYSA-N
MW354.92 g/mol
LogP5.00
Rot. Bonds7

About 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene

1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene (PubChem CID 55989423) has the molecular formula C17H19ClO2S2 and a molecular weight of 354.92 g/mol. Its IUPAC name is 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene
PubChem CID55989423
Molecular FormulaC17H19ClO2S2
Molecular Weight354.92 g/mol
Exact Mass354.05
IUPAC Name1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene
SMILESCC(SCCCS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO2S2/c1-14(15-8-10-16(18)11-9-15)21-12-5-13-22(19,20)17-6-3-2-4-7-17/h2-4,6-11,14H,5,12-13H2,1H3
InChIKeyFNZODDKYLABNHY-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-2-chlorobenzene
CID 55913605
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
5-(4-chlorophenyl)sulfonylpentan-2-ol
CID 106584912
1-chloro-4-(4-chlorobutylsulfonyl)benzene
CID 21272154
N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
2-(2-methylpropylsulfanyl)ethylsulfonylbenzene
CID 13394546
N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine
CID 64639801
1-(3-bromopropylsulfonyl)-4-chlorobenzene
CID 10827889
2-(benzenesulfonyl)ethylsulfanylbenzene
CID 737205
3-(4-chlorophenyl)sulfonyl-N-[(2S)-2-phenylpropyl]propanamide
CID 9302484

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene?
The IUPAC name of 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene (CID 55989423) is 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene.
What is the SMILES notation for 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene?
The canonical SMILES for 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene is CC(SCCCS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene?
The InChIKey is FNZODDKYLABNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2S2/c1-14(15-8-10-16(18)11-9-15)21-12-5-13-22(19,20)17-6-3-2-4-7-17/h2-4,6-11,14H,5,12-13H2,1H3.
What are the key properties of 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene?
1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene has a molecular weight of 354.92 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(benzenesulfonyl)propylsulfanyl]ethyl]-4-chlorobenzene is sourced from PubChem (CID 55989423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).