sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride

C15H17AsNNaO7 — CID 174378111

IUPACsodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride
SMILESCC(=O)Nc1ccc(O)c([As](=O)(O)O)c1.O=C(O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C8H10AsNO5.C7H6O2.Na.H/c1-5(11)10-6-2-3-8(12)7(4-6)9(13,14)15;8-7(9)6-4-2-1-3-5-6;;/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-5H,(H,8,9);;/q;;+1;-1
InChIKeyUJVHMDNRXREXHY-UHFFFAOYSA-N
MW421.21 g/mol
LogP-2.59
Rot. Bonds3

About sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride

sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride (PubChem CID 174378111) has the molecular formula C15H17AsNNaO7 and a molecular weight of 421.21 g/mol. Its IUPAC name is sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride.

Molecular Properties

Compound Namesodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride
PubChem CID174378111
Molecular FormulaC15H17AsNNaO7
Molecular Weight421.21 g/mol
Exact Mass421.01
IUPAC Namesodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride
SMILESCC(=O)Nc1ccc(O)c([As](=O)(O)O)c1.O=C(O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C8H10AsNO5.C7H6O2.Na.H/c1-5(11)10-6-2-3-8(12)7(4-6)9(13,14)15;8-7(9)6-4-2-1-3-5-6;;/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-5H,(H,8,9);;/q;;+1;-1
InChIKeyUJVHMDNRXREXHY-UHFFFAOYSA-N
XLogP-2.59
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 5-2.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine
CID 174391050
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid
CID 175313763
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid
CID 174637545
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid
CID 174647992
(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid
CID 175248281
N-(4-benzoyl-3-hydroxyphenyl)acetamide
CID 611295
trisodium;benzoic acid;bismuthane;hydride
CID 174378350
4-(4-acetamidoanilino)benzoic acid
CID 11425691
Lithium benzoate, 99%
CID 57451198
N-(3-fluoro-4-hydroxyphenyl)acetamide
CID 3014069
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
(2-hydroxy-5-methylphenyl)arsonic acid
CID 20978299

Frequently Asked Questions

What is the IUPAC name of sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride?
The IUPAC name of sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride (CID 174378111) is sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride.
What is the SMILES notation for sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride?
The canonical SMILES for sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride is CC(=O)Nc1ccc(O)c([As](=O)(O)O)c1.O=C(O)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride?
The InChIKey is UJVHMDNRXREXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C7H6O2.Na.H/c1-5(11)10-6-2-3-8(12)7(4-6)9(13,14)15;8-7(9)6-4-2-1-3-5-6;;/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-5H,(H,8,9);;/q;;+1;-1.
What are the key properties of sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride?
sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride has a molecular weight of 421.21 g/mol, XLogP of -2.59, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride is sourced from PubChem (CID 174378111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).