5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride

C7H2BrCl2NO4S — CID 71757294

IUPAC5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
SMILESO=c1[nH]c2cc(Br)c(S(=O)(=O)Cl)c(Cl)c2o1
InChIInChI=1S/C7H2BrCl2NO4S/c8-2-1-3-5(15-7(12)11-3)4(9)6(2)16(10,13)14/h1H,(H,11,12)
InChIKeyBSWJSKVRMYJKFB-UHFFFAOYSA-N
MW346.97 g/mol
LogP2.46
Rot. Bonds1

About 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride

5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride (PubChem CID 71757294) has the molecular formula C7H2BrCl2NO4S and a molecular weight of 346.97 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride.

Molecular Properties

Compound Name5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
PubChem CID71757294
Molecular FormulaC7H2BrCl2NO4S
Molecular Weight346.97 g/mol
Exact Mass344.83
IUPAC Name5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
SMILESO=c1[nH]c2cc(Br)c(S(=O)(=O)Cl)c(Cl)c2o1
InChIInChI=1S/C7H2BrCl2NO4S/c8-2-1-3-5(15-7(12)11-3)4(9)6(2)16(10,13)14/h1H,(H,11,12)
InChIKeyBSWJSKVRMYJKFB-UHFFFAOYSA-N
XLogP2.46
TPSA80.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.97
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride?
The IUPAC name of 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride (CID 71757294) is 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride.
What is the SMILES notation for 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride?
The canonical SMILES for 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride is O=c1[nH]c2cc(Br)c(S(=O)(=O)Cl)c(Cl)c2o1.
What is the InChIKey of 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride?
The InChIKey is BSWJSKVRMYJKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrCl2NO4S/c8-2-1-3-5(15-7(12)11-3)4(9)6(2)16(10,13)14/h1H,(H,11,12).
What are the key properties of 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride?
5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride has a molecular weight of 346.97 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride is sourced from PubChem (CID 71757294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).