1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene

C13H10ClNO4S2 — CID 101079208

IUPAC1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1SS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H10ClNO4S2/c14-11-6-7-13(12(8-11)15(16)17)20-21(18,19)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyHBJFDQIGBKLWAU-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.87
Rot. Bonds5

About 1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene

1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene (PubChem CID 101079208) has the molecular formula C13H10ClNO4S2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene.

Molecular Properties

Compound Name1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene
PubChem CID101079208
Molecular FormulaC13H10ClNO4S2
Molecular Weight343.81 g/mol
Exact Mass342.97
IUPAC Name1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1SS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H10ClNO4S2/c14-11-6-7-13(12(8-11)15(16)17)20-21(18,19)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyHBJFDQIGBKLWAU-UHFFFAOYSA-N
XLogP3.87
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene?
The IUPAC name of 1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene (CID 101079208) is 1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene.
What is the SMILES notation for 1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene?
The canonical SMILES for 1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)ccc1SS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene?
The InChIKey is HBJFDQIGBKLWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S2/c14-11-6-7-13(12(8-11)15(16)17)20-21(18,19)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene?
1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene has a molecular weight of 343.81 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene is sourced from PubChem (CID 101079208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).