1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

C30H36Cl2O3S — CID 67687436

IUPAC1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.Clc1ccccc1-c1ccccc1Cl
InChIInChI=1S/C18H28O3S.C12H8Cl2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-8H
InChIKeyBBOKDGCQUNSZBM-UHFFFAOYSA-N
MW547.59 g/mol
LogP9.12
Rot. Bonds11

About 1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (PubChem CID 67687436) has the molecular formula C30H36Cl2O3S and a molecular weight of 547.59 g/mol. Its IUPAC name is 1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
PubChem CID67687436
Molecular FormulaC30H36Cl2O3S
Molecular Weight547.59 g/mol
Exact Mass546.18
IUPAC Name1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.Clc1ccccc1-c1ccccc1Cl
InChIInChI=1S/C18H28O3S.C12H8Cl2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-8H
InChIKeyBBOKDGCQUNSZBM-UHFFFAOYSA-N
XLogP9.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 59.12
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

5-[(2S)-2-[(R)-octylsulfinyl]propyl]-1,3-benzodioxole
CID 76972115
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5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride
CID 87207427
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
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CID 173480293
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
CID 67943301
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CID 67281181
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
CID 69288438
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
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diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 87091123
(2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 70129115

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The IUPAC name of 1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (CID 67687436) is 1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.
What is the SMILES notation for 1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The canonical SMILES for 1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.Clc1ccccc1-c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The InChIKey is BBOKDGCQUNSZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S.C12H8Cl2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-8H.
What are the key properties of 1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole has a molecular weight of 547.59 g/mol, XLogP of 9.12, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 67687436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).