1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene

C12H8ClNO4S3 — CID 101079283

IUPAC1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1SSS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H8ClNO4S3/c13-9-6-7-12(11(8-9)14(15)16)19-20-21(17,18)10-4-2-1-3-5-10/h1-8H
InChIKeyMEFGFUCSRNEKIM-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.38
Rot. Bonds5

About 1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene

1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene (PubChem CID 101079283) has the molecular formula C12H8ClNO4S3 and a molecular weight of 361.85 g/mol. Its IUPAC name is 1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene.

Molecular Properties

Compound Name1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene
PubChem CID101079283
Molecular FormulaC12H8ClNO4S3
Molecular Weight361.85 g/mol
Exact Mass360.93
IUPAC Name1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1SSS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H8ClNO4S3/c13-9-6-7-12(11(8-9)14(15)16)19-20-21(17,18)10-4-2-1-3-5-10/h1-8H
InChIKeyMEFGFUCSRNEKIM-UHFFFAOYSA-N
XLogP4.38
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene
CID 101079208
2-(4-chloro-2-nitrophenyl)sulfanylquinoline
CID 1211457
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
4-chloro-2-nitroaniline
CID 6979
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
4-chloro-1-(3,5-diphenylphenyl)-2-nitrobenzene
CID 121437434
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
CID 18790965
CID 58762875
CID 58762875
4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid
CID 120534752

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene?
The IUPAC name of 1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene (CID 101079283) is 1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene.
What is the SMILES notation for 1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene?
The canonical SMILES for 1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)ccc1SSS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene?
The InChIKey is MEFGFUCSRNEKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4S3/c13-9-6-7-12(11(8-9)14(15)16)19-20-21(17,18)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene?
1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene has a molecular weight of 361.85 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyldisulfanyl)-4-chloro-2-nitrobenzene is sourced from PubChem (CID 101079283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).