Basic information
- CAS
329-20-4- Standard SMILES
CC(=O)Nc1ccc(S(=O)(=O)F)cc1- InChIKey
HRQHLUBMODFETM-UHFFFAOYSA-N- Molecular formula
- C8H8FNO3S
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.02089245
Names & identifiers
- Preferred name
- Benzenesulfonyl fluoride, 4-(acetylamino)-
- IUPAC
- 4-acetamidobenzenesulfonyl fluoride
- English name
- p-acetamidobenzenesulphonyl fluoride
- Molecular formula
- C8H8FNO3S
- Molecular weight
- 217.22
Names & synonyms
Benzenesulfonyl fluoride, 4-(acetylamino)-p-Acetamidobenzenesulphonyl fluoridep-acetamidobenzenesulfonyl fluorideEINECS 206-343-4NSC 30636DTXSID1059818RefChem:565063DTXCID7038604206-343-4329-20-44-acetamidobenzene-1-sulfonyl fluoride4-acetamidobenzenesulfonyl fluoride
Show more names
4-(Acetylamino)benzenesulfonyl fluoride 95%
4-(Acetylamino)benzenesulfonyl fluorideSulfanilyl fluoride, N-acetyl-Benzenesulfonylfluoride, 4-(acetylamino)-N-ACETYLSULFANILYL FLUORIDENSC-30636C8H8FNO3SKMN4S4BCM2SCHEMBL6124925
Database identifiers
- CAS
329-20-4- PubChem CID
- 67608
- DTXSID
DTXSID1059818- UNII
- KMN4S4BCM2
- EC Number
- 206-343-4
- Nikkaji
- J193.756A
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 71.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 301
Experimental & physicochemical properties
LogP2.17
Physicochemical properties
- Melting point
- 173 · 173-178 °C
- Boiling point
- 386 · 386.0±25.0 °C(Predicted)
- Density
- 1.417 · 1.417±0.06 g/cm3(Predicted)
- pka
- 13.82 · 13.82±0.70(Predicted)
- form
- solid
- InChI
- InChI=1S/C8H8FNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)
- InChIKey
- HRQHLUBMODFETM-UHFFFAOYSA-N
- SMILES
- C1(S(F)(=O)=O)=CC=C(NC(C)=O)C=C1
- EPA Substance Registry System
- 4 · Benzenesulfonyl fluoride, 4-(acetylamino)- (329-20-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonyl fluoride, 4-(acetylamino)-: INACTIVE
Applications
UsesSulfonyl fluoride motif can be used as a connector for the assembly of -SO2- linked small molecules with proteins or nucleic acids. This new click chemistry approach through sulfates is a complimentary approach to using amides and phosphate groups as linkers.
Suppliers16 total
武汉布林科技有限公司3456065315 13260619011 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
Related reactions
1 records
Compound notes
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