1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene

C18H15Cl5O3S — CID 54013640

IUPAC1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
SMILESO=S(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl5O3S/c19-12-2-4-14(5-3-12)27(24)9-1-7-26-18-15(20)10-13(11-16(18)21)25-8-6-17(22)23/h2-6,10-11H,1,7-9H2
InChIKeyKUCCWKFLONESTQ-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.92
Rot. Bonds9

About 1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene

1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene (PubChem CID 54013640) has the molecular formula C18H15Cl5O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
PubChem CID54013640
Molecular FormulaC18H15Cl5O3S
Molecular Weight488.65 g/mol
Exact Mass485.92
IUPAC Name1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
SMILESO=S(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl5O3S/c19-12-2-4-14(5-3-12)27(24)9-1-7-26-18-15(20)10-13(11-16(18)21)25-8-6-17(22)23/h2-6,10-11H,1,7-9H2
InChIKeyKUCCWKFLONESTQ-UHFFFAOYSA-N
XLogP6.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.92
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

1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine
CID 54482117
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde
CID 54045208
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
CID 54077529
4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one
CID 86613088
2,4-dichloro-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]benzamide
CID 19356552
methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate
CID 19356488
1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone
CID 18429564
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine
CID 54031581
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene
CID 57086720

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene?
The IUPAC name of 1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene (CID 54013640) is 1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene.
What is the SMILES notation for 1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene?
The canonical SMILES for 1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene is O=S(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene?
The InChIKey is KUCCWKFLONESTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl5O3S/c19-12-2-4-14(5-3-12)27(24)9-1-7-26-18-15(20)10-13(11-16(18)21)25-8-6-17(22)23/h2-6,10-11H,1,7-9H2.
What are the key properties of 1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene?
1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene has a molecular weight of 488.65 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene is sourced from PubChem (CID 54013640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).