zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid

C13H10O2S2Zn+2 — CID 22351973

IUPACzinc 3-phenylsulfanyl-4-sulfanylbenzoic acid
SMILESO=C(O)c1ccc(S)c(Sc2ccccc2)c1.[Zn+2]
InChIInChI=1S/C13H10O2S2.Zn/c14-13(15)9-6-7-11(16)12(8-9)17-10-4-2-1-3-5-10;/h1-8,16H,(H,14,15);/q;+2
InChIKeyJBYVHLGUCBNZOZ-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.82
Rot. Bonds3

About zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid

zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid (PubChem CID 22351973) has the molecular formula C13H10O2S2Zn+2 and a molecular weight of 327.75 g/mol. Its IUPAC name is zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid.

Molecular Properties

Compound Namezinc 3-phenylsulfanyl-4-sulfanylbenzoic acid
PubChem CID22351973
Molecular FormulaC13H10O2S2Zn+2
Molecular Weight327.75 g/mol
Exact Mass325.94
IUPAC Namezinc 3-phenylsulfanyl-4-sulfanylbenzoic acid
SMILESO=C(O)c1ccc(S)c(Sc2ccccc2)c1.[Zn+2]
InChIInChI=1S/C13H10O2S2.Zn/c14-13(15)9-6-7-11(16)12(8-9)17-10-4-2-1-3-5-10;/h1-8,16H,(H,14,15);/q;+2
InChIKeyJBYVHLGUCBNZOZ-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride
CID 22351752
4-chloro-2-phenylsulfanylbenzenethiol
CID 22351740
sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol
CID 173214893
sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde
CID 173214351
3,4-bis(sulfanyl)benzoic acid
CID 46916122
phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone
CID 135016547
3-(2-fluorophenyl)sulfanylbenzoic acid
CID 102823756
sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile
CID 173214911
3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816
5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid
CID 123636368
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537

Frequently Asked Questions

What is the IUPAC name of zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid?
The IUPAC name of zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid (CID 22351973) is zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid.
What is the SMILES notation for zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid?
The canonical SMILES for zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid is O=C(O)c1ccc(S)c(Sc2ccccc2)c1.[Zn+2].
What is the InChIKey of zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid?
The InChIKey is JBYVHLGUCBNZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S2.Zn/c14-13(15)9-6-7-11(16)12(8-9)17-10-4-2-1-3-5-10;/h1-8,16H,(H,14,15);/q;+2.
What are the key properties of zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid?
zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid has a molecular weight of 327.75 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid is sourced from PubChem (CID 22351973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).