Basic information
- CAS
118672-20-1- Standard SMILES
O=C(O)CS(=O)(=O)Cc1ccc(Cl)cc1- InChIKey
YYXBXAYHHCTPEF-UHFFFAOYSA-N- Molecular formula
- C9H9ClO4S
- Average molar mass
- 248.68 g/mol
- Monoisotopic mass
- 247.99100745
Names & identifiers
- Preferred name
- [(4-Chlorobenzyl)sulfonyl]acetic acid
- IUPAC
- 2-[(4-chlorophenyl)methylsulfonyl]acetic acid
- English name
- 4-CHLOROBENZYLSULFONYLACETIC ACID
- Molecular formula
- C9H9ClO4S
- Molecular weight
- 248.68
Names & synonyms
118672-20-1[(4-chlorobenzyl)sulfonyl]acetic acid4-chlorobenzylsulfonylacetic acid2-((4-Chlorobenzyl)sulfonyl)acetic acid2-[(4-chlorophenyl)methylsulfonyl]acetic acidMFCD06208470Acetic acid, [[(4-chlorophenyl)methyl]sulfonyl]-NSC1904852-(4-chlorobenzylsulfonyl)acetic acidSCHEMBL831127DTXSID503072384-chlorobenzyl sulfonylacetic acid
Show more names
2-[(4-chlorophenyl)methylsulfonyl]ethanoic acidAcetic acid, 2-[[(4-chlorophenyl)methyl]sulfonyl]-
4-chlorobenzylsulfonyl acetic acidYYXBXAYHHCTPEF-UHFFFAOYSA-NALBB-009426BBL000358STK288475AKOS000180619NSC-1904852-((4-Chlorobenzyl)sulfonyl)aceticacid
Database identifiers
- CAS
118672-20-1- PubChem CID
- 302767
- DTXSID
DTXSID50307238
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Melting point
- 151.5 · 151.5-152.5 °C
- Boiling point
- 514.7 · 514.7±40.0 °C(Predicted)
- Density
- 1.494 · 1.494±0.06 g/cm3(Predicted)
- pka
- 2.46 · 2.46±0.10(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers10 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
19 records
Compound notes
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