4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid

C26H31Cl2N3O13S3 — CID 157299743

IUPAC4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid
SMILESCC(=O)Cl.CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CC(=O)Nc1ccc(S(=O)(=O)O)cc1.CC(=O)O.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H8ClNO3S.C8H9NO4S.C6H7NO3S.C2H3ClO.C2H4O2/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;1-6(10)9-7-2-4-8(5-3-7)14(11,12)13;7-5-1-3-6(4-2-5)11(8,9)10;2*1-2(3)4/h2-5H,1H3,(H,10,11);2-5H,1H3,(H,9,10)(H,11,12,13);1-4H,7H2,(H,8,9,10);1H3;1H3,(H,3,4)
InChIKeyOOIWGLOKVQBLKE-UHFFFAOYSA-N
MW760.65 g/mol
LogP3.84
Rot. Bonds5

About 4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid

4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid (PubChem CID 157299743) has the molecular formula C26H31Cl2N3O13S3 and a molecular weight of 760.65 g/mol. Its IUPAC name is 4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid.

Molecular Properties

Compound Name4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid
PubChem CID157299743
Molecular FormulaC26H31Cl2N3O13S3
Molecular Weight760.65 g/mol
Exact Mass759.04
IUPAC Name4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid
SMILESCC(=O)Cl.CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CC(=O)Nc1ccc(S(=O)(=O)O)cc1.CC(=O)O.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H8ClNO3S.C8H9NO4S.C6H7NO3S.C2H3ClO.C2H4O2/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;1-6(10)9-7-2-4-8(5-3-7)14(11,12)13;7-5-1-3-6(4-2-5)11(8,9)10;2*1-2(3)4/h2-5H,1H3,(H,10,11);2-5H,1H3,(H,9,10)(H,11,12,13);1-4H,7H2,(H,8,9,10);1H3;1H3,(H,3,4)
InChIKeyOOIWGLOKVQBLKE-UHFFFAOYSA-N
XLogP3.84
TPSA281.47 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.65
LogP ≤ 53.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-acetamidobenzenesulfonic acid chloride
CID 53446633
N-[4-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]acetamide
CID 148879032
4-aminobenzenesulfonic acid;copper
CID 174792931
Sodium 4-sulfophenylurea
CID 87590877
4-aminobenzenesulfonic acid;aniline
CID 163532590
[4-(4-chlorosulfonylphenyl)phenyl]carbamic acid
CID 87188677
4-[(4-acetylphenyl)carbamoylamino]benzenesulfonyl chloride
CID 2756280
4-[(4-chlorosulfonylbenzoyl)amino]benzoic acid
CID 164925854
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
N-(4-carbamoylsulfonylphenyl)acetamide
CID 117038027
N-[4-[(5-amino-2-pyridinyl)sulfamoyl]phenyl]acetamide
CID 43328729
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
CID 3753672

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid?
The IUPAC name of 4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid (CID 157299743) is 4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid.
What is the SMILES notation for 4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid?
The canonical SMILES for 4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid is CC(=O)Cl.CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CC(=O)Nc1ccc(S(=O)(=O)O)cc1.CC(=O)O.Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid?
The InChIKey is OOIWGLOKVQBLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3S.C8H9NO4S.C6H7NO3S.C2H3ClO.C2H4O2/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;1-6(10)9-7-2-4-8(5-3-7)14(11,12)13;7-5-1-3-6(4-2-5)11(8,9)10;2*1-2(3)4/h2-5H,1H3,(H,10,11);2-5H,1H3,(H,9,10)(H,11,12,13);1-4H,7H2,(H,8,9,10);1H3;1H3,(H,3,4).
What are the key properties of 4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid?
4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid has a molecular weight of 760.65 g/mol, XLogP of 3.84, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzenesulfonic acid;4-acetamidobenzenesulfonyl chloride;acetic acid;acetyl chloride;4-aminobenzenesulfonic acid is sourced from PubChem (CID 157299743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).