3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride

C8H6ClNO4S — CID 55279078

IUPAC3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride
SMILESO=C1COc2c(cccc2S(=O)(=O)Cl)N1
InChIInChI=1S/C8H6ClNO4S/c9-15(12,13)6-3-1-2-5-8(6)14-4-7(11)10-5/h1-3H,4H2,(H,10,11)
InChIKeyGIQBGPOMMXZMRA-UHFFFAOYSA-N
MW247.66 g/mol
LogP0.94
Rot. Bonds1

About 3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride

3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride (PubChem CID 55279078) has the molecular formula C8H6ClNO4S and a molecular weight of 247.66 g/mol. Its IUPAC name is 3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride.

Molecular Properties

Compound Name3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride
PubChem CID55279078
Molecular FormulaC8H6ClNO4S
Molecular Weight247.66 g/mol
Exact Mass246.97
IUPAC Name3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride
SMILESO=C1COc2c(cccc2S(=O)(=O)Cl)N1
InChIInChI=1S/C8H6ClNO4S/c9-15(12,13)6-3-1-2-5-8(6)14-4-7(11)10-5/h1-3H,4H2,(H,10,11)
InChIKeyGIQBGPOMMXZMRA-UHFFFAOYSA-N
XLogP0.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride
CID 84803409
8-ethyl-4H-1,4-benzoxazin-3-one
CID 68908542
8-(dimethylsulfamoylamino)-3-oxo-4H-1,4-benzoxazine
CID 110291818
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
1,3-benzodioxole-4-sulfonyl chloride
CID 22500110
8-(2-amino-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 118692879
8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 44624710
5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide
CID 110291842
4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid
CID 117341847
2,5-dimethoxy-N-(3-oxo-4H-1,4-benzoxazin-8-yl)benzenesulfonamide
CID 110291824
3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701488
4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
CID 69414379

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride?
The IUPAC name of 3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride (CID 55279078) is 3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride.
What is the SMILES notation for 3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride?
The canonical SMILES for 3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride is O=C1COc2c(cccc2S(=O)(=O)Cl)N1.
What is the InChIKey of 3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride?
The InChIKey is GIQBGPOMMXZMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4S/c9-15(12,13)6-3-1-2-5-8(6)14-4-7(11)10-5/h1-3H,4H2,(H,10,11).
What are the key properties of 3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride?
3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride has a molecular weight of 247.66 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride is sourced from PubChem (CID 55279078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).