4-acetamidobenzenesulfonic acid chloride

C8H9ClNO4S- — CID 53446633

IUPAC4-acetamidobenzenesulfonic acid chloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)cc1.[Cl-]
InChIInChI=1S/C8H9NO4S.ClH/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);1H/p-1
InChIKeyCWIZVEZLOAIJFA-UHFFFAOYSA-M
MW250.68 g/mol
LogP-2.10
Rot. Bonds2

About 4-acetamidobenzenesulfonic acid chloride

4-acetamidobenzenesulfonic acid chloride (PubChem CID 53446633) has the molecular formula C8H9ClNO4S- and a molecular weight of 250.68 g/mol. Its IUPAC name is 4-acetamidobenzenesulfonic acid chloride.

Molecular Properties

Compound Name4-acetamidobenzenesulfonic acid chloride
PubChem CID53446633
Molecular FormulaC8H9ClNO4S-
Molecular Weight250.68 g/mol
Exact Mass249.99
IUPAC Name4-acetamidobenzenesulfonic acid chloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)cc1.[Cl-]
InChIInChI=1S/C8H9NO4S.ClH/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);1H/p-1
InChIKeyCWIZVEZLOAIJFA-UHFFFAOYSA-M
XLogP-2.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 5-2.10
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

4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
4-acetamidobenzene(18F)sulfonyl fluoride
CID 72736472
N-[4-[(4-acetamidophenyl)sulfonylsulfamoyl]phenyl]acetamide
CID 71349024
Sodium 4-sulfophenylurea
CID 87590877
N-(4-carbamoylsulfonylphenyl)acetamide
CID 117038027
N-[4-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]acetamide
CID 148879032
4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid
CID 157299743
sodium;7-acetamidonaphthalene-2-sulfonic acid;hydride
CID 173199207
N-[4-(4-acetamidophenyl)sulfonylphenyl]acetamide azide
CID 159711754
4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene
CID 174843507
N-[4-(4-fluorophenyl)sulfonylphenyl]acetamide
CID 3080572

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzenesulfonic acid chloride?
The IUPAC name of 4-acetamidobenzenesulfonic acid chloride (CID 53446633) is 4-acetamidobenzenesulfonic acid chloride.
What is the SMILES notation for 4-acetamidobenzenesulfonic acid chloride?
The canonical SMILES for 4-acetamidobenzenesulfonic acid chloride is CC(=O)Nc1ccc(S(=O)(=O)O)cc1.[Cl-].
What is the InChIKey of 4-acetamidobenzenesulfonic acid chloride?
The InChIKey is CWIZVEZLOAIJFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4S.ClH/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);1H/p-1.
What are the key properties of 4-acetamidobenzenesulfonic acid chloride?
4-acetamidobenzenesulfonic acid chloride has a molecular weight of 250.68 g/mol, XLogP of -2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzenesulfonic acid chloride is sourced from PubChem (CID 53446633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).