4-acetamidobenzenesulfonic acid

C8H9NO4S — CID 8483

IUPAC4-acetamidobenzenesulfonic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
InChIKeyZQPVMSLLKQTRMG-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.89
Rot. Bonds2

About 4-acetamidobenzenesulfonic acid

4-acetamidobenzenesulfonic acid (PubChem CID 8483) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 4-acetamidobenzenesulfonic acid.

Molecular Properties

Compound Name4-acetamidobenzenesulfonic acid
PubChem CID8483
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name4-acetamidobenzenesulfonic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
InChIKeyZQPVMSLLKQTRMG-UHFFFAOYSA-N
XLogP0.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 8482
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CID 6477
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CID 6419954
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CID 11257
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CID 8481
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CID 607662
CID 607662
CID 66866
CID 66866
CID 517002
CID 517002
CID 70777
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CID 6939
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CID 66788
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CID 23674215
CID 23674215

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzenesulfonic acid?
The IUPAC name of 4-acetamidobenzenesulfonic acid (CID 8483) is 4-acetamidobenzenesulfonic acid.
What is the SMILES notation for 4-acetamidobenzenesulfonic acid?
The canonical SMILES for 4-acetamidobenzenesulfonic acid is CC(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-acetamidobenzenesulfonic acid?
The InChIKey is ZQPVMSLLKQTRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13).
What are the key properties of 4-acetamidobenzenesulfonic acid?
4-acetamidobenzenesulfonic acid has a molecular weight of 215.23 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzenesulfonic acid is sourced from PubChem (CID 8483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).