1-chloro-4-(decylsulfinylmethyl)benzene

C17H27ClOS — CID 57212623

IUPAC1-chloro-4-(decylsulfinylmethyl)benzene
SMILESCCCCCCCCCCS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClOS/c1-2-3-4-5-6-7-8-9-14-20(19)15-16-10-12-17(18)13-11-16/h10-13H,2-9,14-15H2,1H3
InChIKeyXLRMQPZMVSFYGK-UHFFFAOYSA-N
MW314.92 g/mol
LogP5.73
Rot. Bonds11

About 1-chloro-4-(decylsulfinylmethyl)benzene

1-chloro-4-(decylsulfinylmethyl)benzene (PubChem CID 57212623) has the molecular formula C17H27ClOS and a molecular weight of 314.92 g/mol. Its IUPAC name is 1-chloro-4-(decylsulfinylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(decylsulfinylmethyl)benzene
PubChem CID57212623
Molecular FormulaC17H27ClOS
Molecular Weight314.92 g/mol
Exact Mass314.15
IUPAC Name1-chloro-4-(decylsulfinylmethyl)benzene
SMILESCCCCCCCCCCS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClOS/c1-2-3-4-5-6-7-8-9-14-20(19)15-16-10-12-17(18)13-11-16/h10-13H,2-9,14-15H2,1H3
InChIKeyXLRMQPZMVSFYGK-UHFFFAOYSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.92
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(decylsulfinylmethyl)benzene?
The IUPAC name of 1-chloro-4-(decylsulfinylmethyl)benzene (CID 57212623) is 1-chloro-4-(decylsulfinylmethyl)benzene.
What is the SMILES notation for 1-chloro-4-(decylsulfinylmethyl)benzene?
The canonical SMILES for 1-chloro-4-(decylsulfinylmethyl)benzene is CCCCCCCCCCS(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(decylsulfinylmethyl)benzene?
The InChIKey is XLRMQPZMVSFYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClOS/c1-2-3-4-5-6-7-8-9-14-20(19)15-16-10-12-17(18)13-11-16/h10-13H,2-9,14-15H2,1H3.
What are the key properties of 1-chloro-4-(decylsulfinylmethyl)benzene?
1-chloro-4-(decylsulfinylmethyl)benzene has a molecular weight of 314.92 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(decylsulfinylmethyl)benzene is sourced from PubChem (CID 57212623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).