3-acetamido-5-amino-4-hydroxybenzenesulfonate

C8H9N2O5S- — CID 36691339

IUPAC3-acetamido-5-amino-4-hydroxybenzenesulfonate
SMILESCC(=O)Nc1cc(S(=O)(=O)[O-])cc(N)c1O
InChIInChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)/p-1
InChIKeySFUJTLIHMWZDTL-UHFFFAOYSA-M
MW245.24 g/mol
LogP-0.16
Rot. Bonds2

About 3-acetamido-5-amino-4-hydroxybenzenesulfonate

3-acetamido-5-amino-4-hydroxybenzenesulfonate (PubChem CID 36691339) has the molecular formula C8H9N2O5S- and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-acetamido-5-amino-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name3-acetamido-5-amino-4-hydroxybenzenesulfonate
PubChem CID36691339
Molecular FormulaC8H9N2O5S-
Molecular Weight245.24 g/mol
Exact Mass245.02
IUPAC Name3-acetamido-5-amino-4-hydroxybenzenesulfonate
SMILESCC(=O)Nc1cc(S(=O)(=O)[O-])cc(N)c1O
InChIInChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)/p-1
InChIKeySFUJTLIHMWZDTL-UHFFFAOYSA-M
XLogP-0.16
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-4-sulfonatobenzoate
CID 7038920
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
N-[2-amino-5-(2-methylphenyl)sulfonylphenyl]acetamide
CID 70625684
5-acetamido-2-amino-4-chlorobenzenesulfonic acid
CID 23374009
N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 47109493
disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
CID 159943215
(3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate
CID 88792568
disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate
CID 87591191
3-amino-4-azaniumylbenzenesulfonate
CID 139080066
3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid
CID 78105135
disodium;8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonate
CID 21118095

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-amino-4-hydroxybenzenesulfonate?
The IUPAC name of 3-acetamido-5-amino-4-hydroxybenzenesulfonate (CID 36691339) is 3-acetamido-5-amino-4-hydroxybenzenesulfonate.
What is the SMILES notation for 3-acetamido-5-amino-4-hydroxybenzenesulfonate?
The canonical SMILES for 3-acetamido-5-amino-4-hydroxybenzenesulfonate is CC(=O)Nc1cc(S(=O)(=O)[O-])cc(N)c1O.
What is the InChIKey of 3-acetamido-5-amino-4-hydroxybenzenesulfonate?
The InChIKey is SFUJTLIHMWZDTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)/p-1.
What are the key properties of 3-acetamido-5-amino-4-hydroxybenzenesulfonate?
3-acetamido-5-amino-4-hydroxybenzenesulfonate has a molecular weight of 245.24 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-amino-4-hydroxybenzenesulfonate is sourced from PubChem (CID 36691339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).