S-Phenyl benzenethiosulphonate

HCID 71031
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Basic information

CAS
1212-08-4
Standard SMILES
O=S(=O)(Sc1ccccc1)c1ccccc1
InChIKey
ATKJLMWDXASAJA-UHFFFAOYSA-N
Molecular formula
C12H10O2S2
Average molar mass
250.3 g/mol
Monoisotopic mass
250.0122219

Names & identifiers

Preferred name
S-Phenyl benzenethiosulphonate
IUPAC
benzenesulfonylsulfanylbenzene
English name
BENZENETHIOSULFONIC ACID S-PHENYL ESTER
Molecular formula
C12H10O2S2
Molecular weight
250.34

Names & synonyms

S-Phenyl benzenesulfonothioateS-Phenyl benzenethiosulphonateRefChem:8842751212-08-4S-Phenyl benzenethiosulfonateBenzenesulfonothioic acid, S-phenyl esterbenzenesulfonylsulfanylbenzeneBenzenethiosulfonic acid S-phenyl esterPhenyl phenylthio sulfoneS-Phenyl thiobenzenesulfonate[(benzenesulfonyl)sulfanyl]benzenePhenyl benzenethiosulfonate
Show more names
PhenylbenzenethiosulfonatePhenylphenylthiosulfoneS- phenylthiophenylsulfoneS-PHENYL BENZENETHIOSULFATE(phenylthio)sulfonylbenzenephenylsulfanylsulfonylbenzeneS-phenylbenzenethiosulphonateS-PHENYLBENZENESULFONOTHIOATE
Phenyl benzenethiolsulfonateMFCD00014738NSC 74657PhSO2SPhNSC74657NSC-74657S-Phenyl benzenethiolsulfonateBenzenesulfonic acid, thio-, S-phenyl ester

Database identifiers

CAS
1212-08-4
PubChem CID
71031
DTXSID
DTXSID9074480
ChEMBL
CHEMBL120236
UNII
NM70520Z5R
EC Number
214-919-1
Nikkaji
J7.458F

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
67.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
16

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point
36 · 36-53 °C(lit.)
Boiling point
125 °C · 125 °C(Press: 0.01 Torr)
Density
1.35 · 1.35±0.1 g/cm3(Predicted)
Flash point
230 °F · >230 °F
storage temp.
-20 °C · -20°C Freezer
solubility
Chloroform (Slightly), DMSO (Slightly), Methanol (Very Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
22-24/25
Storage Class
11 - Combustible Solids

Chemistry & industry

Applications

UsesS-Phenyl Benzenethiosulfonate is an high potency antifungal thiosulfonate that were tested against Aspergillus niger and Aspergillus flavus.

Preparation methods

PreparationBENZENETHIOSULFONIC ACID S-PHENYL ESTER can be prepared by oxidation of Diphenyl Disulfide with 30% Hydrogen Peroxide (72%).

Upstream & downstream products

Suppliers79 total

河南萨克斯生物科技有限公司13803717460 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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