Basic information
- CAS
5446-77-5- Standard SMILES
CCOC(=O)c1ccc(S(N)(=O)=O)cc1- InChIKey
DFTXGSKTFDBVQM-UHFFFAOYSA-N- Molecular formula
- C9H11NO4S
- Average molar mass
- 229.26 g/mol
- Monoisotopic mass
- 229.04087901
Names & identifiers
- Preferred name
- Ethyl 4-sulfamoylbenzoate
- IUPAC
- ethyl 4-sulfamoylbenzoate
- English name
- 4-(aminosulfonyl)Benzoic acid ethyl ester
- Molecular formula
- C9H11NO4S
- Molecular weight
- 229.25
Names & synonyms
ethyl 4-sulfamoylbenzoate5446-77-5Benzoic acid, 4-(aminosulfonyl)-, ethyl esterEthyl p-sulfamylbenzoate4-(Aminosulfonyl)benzoic acid ethyl esterethyl 4-sulfamoyl-benzoateCHEMBL344514SCHEMBL6502299SCHEMBL9306684Ethyl 4-(aminosulfonyl)benzoateDTXSID60280487Ethyl 4-(aminosulfonyl)benzoate #
Show more names
NSC17131NSC-17131AKOS000150104DA-05026CS-0348058ST45244348EN300-1452973F245500
Database identifiers
- CAS
5446-77-5- PubChem CID
- 226554
- DTXSID
DTXSID60280487- ChEMBL
CHEMBL344514- Nikkaji
- J1.586.352H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 311
Experimental & physicochemical properties
LogP1.17
Physicochemical properties
- Melting point
- 97 · 97-115 °C
- Boiling point
- 396.4 · 396.4±44.0 °C(Predicted)
- Density
- 1.326 · 1.326±0.06 g/cm3(Predicted)
- pka
- 9.76 · 9.76±0.10(Predicted)
Chemistry & industry
Suppliers2 total
德拜科技有限公司00852-2521 1836
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
1 records
Compound notes
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