2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene

C22H28Cl2O4S — CID 58983769

IUPAC2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene
SMILESCCCCOCc1cc(S(=O)(=O)c2ccc(Cl)c(COCCCC)c2)ccc1Cl
InChIInChI=1S/C22H28Cl2O4S/c1-3-5-11-27-15-17-13-19(7-9-21(17)23)29(25,26)20-8-10-22(24)18(14-20)16-28-12-6-4-2/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3
InChIKeyWPZTYCCVAQZQDE-UHFFFAOYSA-N
MW459.44 g/mol
LogP6.46
Rot. Bonds12

About 2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene

2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene (PubChem CID 58983769) has the molecular formula C22H28Cl2O4S and a molecular weight of 459.44 g/mol. Its IUPAC name is 2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene.

Molecular Properties

Compound Name2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene
PubChem CID58983769
Molecular FormulaC22H28Cl2O4S
Molecular Weight459.44 g/mol
Exact Mass458.11
IUPAC Name2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene
SMILESCCCCOCc1cc(S(=O)(=O)c2ccc(Cl)c(COCCCC)c2)ccc1Cl
InChIInChI=1S/C22H28Cl2O4S/c1-3-5-11-27-15-17-13-19(7-9-21(17)23)29(25,26)20-8-10-22(24)18(14-20)16-28-12-6-4-2/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3
InChIKeyWPZTYCCVAQZQDE-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 56.46
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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Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene?
The IUPAC name of 2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene (CID 58983769) is 2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene.
What is the SMILES notation for 2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene?
The canonical SMILES for 2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene is CCCCOCc1cc(S(=O)(=O)c2ccc(Cl)c(COCCCC)c2)ccc1Cl.
What is the InChIKey of 2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene?
The InChIKey is WPZTYCCVAQZQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2O4S/c1-3-5-11-27-15-17-13-19(7-9-21(17)23)29(25,26)20-8-10-22(24)18(14-20)16-28-12-6-4-2/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3.
What are the key properties of 2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene?
2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene has a molecular weight of 459.44 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-4-[3-(butoxymethyl)-4-chlorophenyl]sulfonyl-1-chlorobenzene is sourced from PubChem (CID 58983769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).