1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene

C20H24Cl2O4S — CID 58983847

IUPAC1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene
SMILESCCCOCc1cc(S(=O)(=O)c2ccc(Cl)c(COCCC)c2)ccc1Cl
InChIInChI=1S/C20H24Cl2O4S/c1-3-9-25-13-15-11-17(5-7-19(15)21)27(23,24)18-6-8-20(22)16(12-18)14-26-10-4-2/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3
InChIKeyPRCRIEFPIGQCMF-UHFFFAOYSA-N
MW431.38 g/mol
LogP5.68
Rot. Bonds10

About 1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene

1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene (PubChem CID 58983847) has the molecular formula C20H24Cl2O4S and a molecular weight of 431.38 g/mol. Its IUPAC name is 1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene
PubChem CID58983847
Molecular FormulaC20H24Cl2O4S
Molecular Weight431.38 g/mol
Exact Mass430.08
IUPAC Name1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene
SMILESCCCOCc1cc(S(=O)(=O)c2ccc(Cl)c(COCCC)c2)ccc1Cl
InChIInChI=1S/C20H24Cl2O4S/c1-3-9-25-13-15-11-17(5-7-19(15)21)27(23,24)18-6-8-20(22)16(12-18)14-26-10-4-2/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3
InChIKeyPRCRIEFPIGQCMF-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.68
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 1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene?
The IUPAC name of 1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene (CID 58983847) is 1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene.
What is the SMILES notation for 1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene?
The canonical SMILES for 1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene is CCCOCc1cc(S(=O)(=O)c2ccc(Cl)c(COCCC)c2)ccc1Cl.
What is the InChIKey of 1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene?
The InChIKey is PRCRIEFPIGQCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2O4S/c1-3-9-25-13-15-11-17(5-7-19(15)21)27(23,24)18-6-8-20(22)16(12-18)14-26-10-4-2/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of 1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene?
1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene has a molecular weight of 431.38 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-chloro-3-(propoxymethyl)phenyl]sulfonyl-2-(propoxymethyl)benzene is sourced from PubChem (CID 58983847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).