ethyl 4-acetamidobenzenesulfonate

C10H13NO4S — CID 91726392

IUPACethyl 4-acetamidobenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C10H13NO4S/c1-3-15-16(13,14)10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
InChIKeyAIBLOOGGNOYFSG-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.37
Rot. Bonds4

About ethyl 4-acetamidobenzenesulfonate

ethyl 4-acetamidobenzenesulfonate (PubChem CID 91726392) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is ethyl 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Nameethyl 4-acetamidobenzenesulfonate
PubChem CID91726392
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Nameethyl 4-acetamidobenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C10H13NO4S/c1-3-15-16(13,14)10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
InChIKeyAIBLOOGGNOYFSG-UHFFFAOYSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
sodium 4-ethoxysulfonylbenzoic acid
CID 54601736
ethyl N-(4-acetamidophenyl)sulfonyl-N-methylcarbamate
CID 172776979
ethyl 4-(hydroxymethyl)benzenesulfonate
CID 141309025
N-[4-[(4-acetamidophenyl)sulfonylsulfamoyl]phenyl]acetamide
CID 71349024
4-acetamidobenzene(18F)sulfonyl fluoride
CID 72736472
ethyl 4-fluorobenzenesulfonate
CID 15066302
4-acetamidobenzenesulfonic acid chloride
CID 53446633
2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate
CID 151096229
N-[4-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]acetamide
CID 148879032
N-(4-carbamoylsulfonylphenyl)acetamide
CID 117038027
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamidobenzenesulfonate?
The IUPAC name of ethyl 4-acetamidobenzenesulfonate (CID 91726392) is ethyl 4-acetamidobenzenesulfonate.
What is the SMILES notation for ethyl 4-acetamidobenzenesulfonate?
The canonical SMILES for ethyl 4-acetamidobenzenesulfonate is CCOS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl 4-acetamidobenzenesulfonate?
The InChIKey is AIBLOOGGNOYFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-3-15-16(13,14)10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12).
What are the key properties of ethyl 4-acetamidobenzenesulfonate?
ethyl 4-acetamidobenzenesulfonate has a molecular weight of 243.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamidobenzenesulfonate is sourced from PubChem (CID 91726392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).