2-acetamido-4-sulfonatobenzoate

C9H7NO6S-2 — CID 7038920

IUPAC2-acetamido-4-sulfonatobenzoate
SMILESCC(=O)Nc1cc(S(=O)(=O)[O-])ccc1C(=O)[O-]
InChIInChI=1S/C9H9NO6S/c1-5(11)10-8-4-6(17(14,15)16)2-3-7(8)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)(H,14,15,16)/p-2
InChIKeyQNDMAZMTITWLDT-UHFFFAOYSA-L
MW257.22 g/mol
LogP-1.09
Rot. Bonds3

About 2-acetamido-4-sulfonatobenzoate

2-acetamido-4-sulfonatobenzoate (PubChem CID 7038920) has the molecular formula C9H7NO6S-2 and a molecular weight of 257.22 g/mol. Its IUPAC name is 2-acetamido-4-sulfonatobenzoate.

Molecular Properties

Compound Name2-acetamido-4-sulfonatobenzoate
PubChem CID7038920
Molecular FormulaC9H7NO6S-2
Molecular Weight257.22 g/mol
Exact Mass257.00
IUPAC Name2-acetamido-4-sulfonatobenzoate
SMILESCC(=O)Nc1cc(S(=O)(=O)[O-])ccc1C(=O)[O-]
InChIInChI=1S/C9H9NO6S/c1-5(11)10-8-4-6(17(14,15)16)2-3-7(8)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)(H,14,15,16)/p-2
InChIKeyQNDMAZMTITWLDT-UHFFFAOYSA-L
XLogP-1.09
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-acetamido-4-bromobenzoate
CID 170782729
trisodium;4-sulfonatophthalate
CID 169446663
3-acetamido-5-amino-4-hydroxybenzenesulfonate
CID 36691339
sodium 2-acetamidobenzoate
CID 23702638
trisodium;2,5-disulfonatobenzoate
CID 45357667
2-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 7040069
2-acetamido-5-methoxybenzoate
CID 6928297
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
N-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]acetamide
CID 825465
N-(5-chloro-2-prop-1-en-2-ylphenyl)acetamide
CID 11229567
3,4-diacetamidobenzoate
CID 6922666
2-acetamido-4-hydroxybenzoic acid
CID 18452830

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-sulfonatobenzoate?
The IUPAC name of 2-acetamido-4-sulfonatobenzoate (CID 7038920) is 2-acetamido-4-sulfonatobenzoate.
What is the SMILES notation for 2-acetamido-4-sulfonatobenzoate?
The canonical SMILES for 2-acetamido-4-sulfonatobenzoate is CC(=O)Nc1cc(S(=O)(=O)[O-])ccc1C(=O)[O-].
What is the InChIKey of 2-acetamido-4-sulfonatobenzoate?
The InChIKey is QNDMAZMTITWLDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H9NO6S/c1-5(11)10-8-4-6(17(14,15)16)2-3-7(8)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)(H,14,15,16)/p-2.
What are the key properties of 2-acetamido-4-sulfonatobenzoate?
2-acetamido-4-sulfonatobenzoate has a molecular weight of 257.22 g/mol, XLogP of -1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-sulfonatobenzoate is sourced from PubChem (CID 7038920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).