zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride

C12H9ClO2S3Zn+2 — CID 22351752

IUPACzinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(S)c(Sc2ccccc2)c1.[Zn+2]
InChIInChI=1S/C12H9ClO2S3.Zn/c13-18(14,15)10-6-7-11(16)12(8-10)17-9-4-2-1-3-5-9;/h1-8,16H;/q;+2
InChIKeyDVDJQWJODXKOAU-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.05
Rot. Bonds3

About zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride

zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride (PubChem CID 22351752) has the molecular formula C12H9ClO2S3Zn+2 and a molecular weight of 382.25 g/mol. Its IUPAC name is zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Namezinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride
PubChem CID22351752
Molecular FormulaC12H9ClO2S3Zn+2
Molecular Weight382.25 g/mol
Exact Mass379.87
IUPAC Namezinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(S)c(Sc2ccccc2)c1.[Zn+2]
InChIInChI=1S/C12H9ClO2S3.Zn/c13-18(14,15)10-6-7-11(16)12(8-10)17-9-4-2-1-3-5-9;/h1-8,16H;/q;+2
InChIKeyDVDJQWJODXKOAU-UHFFFAOYSA-N
XLogP4.05
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-phenylsulfanylbenzenethiol
CID 22351740
zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid
CID 22351973
sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol
CID 173214893
sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde
CID 173214351
4-amino-3-phenylsulfanylbenzenesulfonamide
CID 82899045
sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile
CID 173214911
4-(2-sulfanylphenyl)benzenesulfonyl chloride
CID 18974432
benzene;benzenesulfonyl chloride
CID 87647314
benzenesulfonyl chloride;iron
CID 174954068
4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide
CID 121003354
2-(3-chlorophenyl)sulfanylbenzenethiol
CID 57165343
CID 66690055
CID 66690055

Frequently Asked Questions

What is the IUPAC name of zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride?
The IUPAC name of zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride (CID 22351752) is zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride.
What is the SMILES notation for zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride?
The canonical SMILES for zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(S)c(Sc2ccccc2)c1.[Zn+2].
What is the InChIKey of zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride?
The InChIKey is DVDJQWJODXKOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S3.Zn/c13-18(14,15)10-6-7-11(16)12(8-10)17-9-4-2-1-3-5-9;/h1-8,16H;/q;+2.
What are the key properties of zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride?
zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride has a molecular weight of 382.25 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 22351752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).