2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride

C7H4ClNO4S — CID 5107206

IUPAC2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride
SMILESO=c1[nH]c2cc(S(=O)(=O)Cl)ccc2o1
InChIInChI=1S/C7H4ClNO4S/c8-14(11,12)4-1-2-6-5(3-4)9-7(10)13-6/h1-3H,(H,9,10)
InChIKeySPGGKDKJSMZXMT-UHFFFAOYSA-N
MW233.63 g/mol
LogP1.05
Rot. Bonds1

About 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride

2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride (PubChem CID 5107206) has the molecular formula C7H4ClNO4S and a molecular weight of 233.63 g/mol. Its IUPAC name is 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride
PubChem CID5107206
Molecular FormulaC7H4ClNO4S
Molecular Weight233.63 g/mol
Exact Mass232.95
IUPAC Name2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride
SMILESO=c1[nH]c2cc(S(=O)(=O)Cl)ccc2o1
InChIInChI=1S/C7H4ClNO4S/c8-14(11,12)4-1-2-6-5(3-4)9-7(10)13-6/h1-3H,(H,9,10)
InChIKeySPGGKDKJSMZXMT-UHFFFAOYSA-N
XLogP1.05
TPSA80.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2(3H)-Benzoxazolone
CID 6043
5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one
CID 840253
5-Fluoro-2(3H)-benzoxazolone
CID 287208
2,3-Dihydro-2-oxobenzoxazole-6-sulphonamide
CID 89878
methyl 2-oxo-5-(piperidin-1-ylsulfonyl)-1,3-benzoxazole-3(2H)-carboxylate
CID 712076
N-cyclohexyl-N-methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-6-sulfonamide
CID 1828480
N-(2-methoxyphenyl)-2-sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 2384731
6-(Piperidine-1-sulfonyl)-3H-benzooxazol-2-one
CID 921945
5-Mesylbenzoxazol-2(3H)-one
CID 84104
6-Benzoxazolesulfonyl chloride, 2,3-dihydro-2-oxo-
CID 119698
N-(2-methoxy-5-sulfamoylphenyl)acetamide
CID 2990677
Benzenesulfonyl chloride, 3-(acetylamino)-4-methoxy-
CID 77351

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride?
The IUPAC name of 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride (CID 5107206) is 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride.
What is the SMILES notation for 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride?
The canonical SMILES for 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride is O=c1[nH]c2cc(S(=O)(=O)Cl)ccc2o1.
What is the InChIKey of 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride?
The InChIKey is SPGGKDKJSMZXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4S/c8-14(11,12)4-1-2-6-5(3-4)9-7(10)13-6/h1-3H,(H,9,10).
What are the key properties of 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride?
2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride has a molecular weight of 233.63 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride is sourced from PubChem (CID 5107206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).