2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid

C7H7NO4S2 — CID 20549491

IUPAC2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid
SMILESO=S(=O)(O)C1(S)Nc2ccccc2O1
InChIInChI=1S/C7H7NO4S2/c9-14(10,11)7(13)8-5-3-1-2-4-6(5)12-7/h1-4,8,13H,(H,9,10,11)
InChIKeyMPQATHLPCFOPJG-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.92
Rot. Bonds1

About 2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid

2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid (PubChem CID 20549491) has the molecular formula C7H7NO4S2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid.

Molecular Properties

Compound Name2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid
PubChem CID20549491
Molecular FormulaC7H7NO4S2
Molecular Weight233.27 g/mol
Exact Mass232.98
IUPAC Name2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid
SMILESO=S(=O)(O)C1(S)Nc2ccccc2O1
InChIInChI=1S/C7H7NO4S2/c9-14(10,11)7(13)8-5-3-1-2-4-6(5)12-7/h1-4,8,13H,(H,9,10,11)
InChIKeyMPQATHLPCFOPJG-UHFFFAOYSA-N
XLogP0.92
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2(3H)-Benzoxazolone
CID 6043
2-Mercaptobenzoxazole
CID 712377
o-Anisidyl-N-methanesulfonic acid
CID 7126
6-Benzoxazolesulfonyl chloride, 2,3-dihydro-2-oxo-
CID 119698
5-Fluorobenzoxazole-2-thiol
CID 10797208
7-Aminobenzo[D]oxazole-2-thiol
CID 57590538
2-Mercapto-1,3-benzoxazole-5-sulfonamide
CID 12268831
2-Oxo-2,3-dihydrobenzo(d)oxazol-6-ylboronic acid
CID 59348976
3-(methylsulfonyl)-1,3-benzoxazol-2(3H)-one
CID 2145505
6-Fluoro-2,3-dihydrobenzo[d]oxazole-2-thiol
CID 177255743
2-Oxobenzoxazoline-6-sulfonic acid
CID 1653068
Chloro 3h benzoxazol
CID 15123390

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid?
The IUPAC name of 2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid (CID 20549491) is 2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid.
What is the SMILES notation for 2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid?
The canonical SMILES for 2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid is O=S(=O)(O)C1(S)Nc2ccccc2O1.
What is the InChIKey of 2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid?
The InChIKey is MPQATHLPCFOPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S2/c9-14(10,11)7(13)8-5-3-1-2-4-6(5)12-7/h1-4,8,13H,(H,9,10,11).
What are the key properties of 2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid?
2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid has a molecular weight of 233.27 g/mol, XLogP of 0.92, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-3H-1,3-benzoxazole-2-sulfonic acid is sourced from PubChem (CID 20549491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).