1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one

C23H28Cl2O5S2 — CID 141070603

IUPAC1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one
SMILESO=C(C(Cl)CCCS(=O)(=O)Cc1ccccc1)C(Cl)CCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H28Cl2O5S2/c24-21(13-7-15-31(27,28)17-19-9-3-1-4-10-19)23(26)22(25)14-8-16-32(29,30)18-20-11-5-2-6-12-20/h1-6,9-12,21-22H,7-8,13-18H2
InChIKeyUJJHVDWDQDKCMP-UHFFFAOYSA-N
MW519.51 g/mol
LogP4.56
Rot. Bonds14

About 1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one

1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one (PubChem CID 141070603) has the molecular formula C23H28Cl2O5S2 and a molecular weight of 519.51 g/mol. Its IUPAC name is 1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one.

Molecular Properties

Compound Name1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one
PubChem CID141070603
Molecular FormulaC23H28Cl2O5S2
Molecular Weight519.51 g/mol
Exact Mass518.08
IUPAC Name1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one
SMILESO=C(C(Cl)CCCS(=O)(=O)Cc1ccccc1)C(Cl)CCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H28Cl2O5S2/c24-21(13-7-15-31(27,28)17-19-9-3-1-4-10-19)23(26)22(25)14-8-16-32(29,30)18-20-11-5-2-6-12-20/h1-6,9-12,21-22H,7-8,13-18H2
InChIKeyUJJHVDWDQDKCMP-UHFFFAOYSA-N
XLogP4.56
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one?
The IUPAC name of 1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one (CID 141070603) is 1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one.
What is the SMILES notation for 1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one?
The canonical SMILES for 1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one is O=C(C(Cl)CCCS(=O)(=O)Cc1ccccc1)C(Cl)CCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one?
The InChIKey is UJJHVDWDQDKCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2O5S2/c24-21(13-7-15-31(27,28)17-19-9-3-1-4-10-19)23(26)22(25)14-8-16-32(29,30)18-20-11-5-2-6-12-20/h1-6,9-12,21-22H,7-8,13-18H2.
What are the key properties of 1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one?
1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one has a molecular weight of 519.51 g/mol, XLogP of 4.56, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one is sourced from PubChem (CID 141070603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).