2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride

C8H6ClNO4S — CID 84803405

IUPAC2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride
SMILESO=C1Nc2cc(S(=O)(=O)Cl)ccc2CO1
InChIInChI=1S/C8H6ClNO4S/c9-15(12,13)6-2-1-5-4-14-8(11)10-7(5)3-6/h1-3H,4H2,(H,10,11)
InChIKeyINOVUTHJFKCRIQ-UHFFFAOYSA-N
MW247.66 g/mol
LogP1.68
Rot. Bonds1

About 2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride

2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride (PubChem CID 84803405) has the molecular formula C8H6ClNO4S and a molecular weight of 247.66 g/mol. Its IUPAC name is 2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride.

Molecular Properties

Compound Name2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride
PubChem CID84803405
Molecular FormulaC8H6ClNO4S
Molecular Weight247.66 g/mol
Exact Mass246.97
IUPAC Name2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride
SMILESO=C1Nc2cc(S(=O)(=O)Cl)ccc2CO1
InChIInChI=1S/C8H6ClNO4S/c9-15(12,13)6-2-1-5-4-14-8(11)10-7(5)3-6/h1-3H,4H2,(H,10,11)
InChIKeyINOVUTHJFKCRIQ-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-1,4-dihydro-3,1-benzoxazin-2-one
CID 84769220
7-bromo-1,4-dihydro-3,1-benzoxazin-2-one
CID 46856485
7-methyl-1,4-dihydro-3,1-benzoxazin-2-one;molecular hydrogen
CID 144928838
7-propan-2-yl-1,4-dihydro-3,1-benzoxazin-2-one
CID 135209315
6-methylsulfonyl-3H-2-benzofuran-1-one;3-oxo-1H-2-benzofuran-5-sulfonyl chloride
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2-oxo-1,3-dihydroindole-5-sulfonyl chloride
CID 4962506
2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride
CID 84803409
2-oxospiro[1H-indole-3,1'-cyclobutane]-5-sulfonyl chloride
CID 83853467
1,4-dihydroquinoxaline-6-sulfonyl chloride
CID 19958575
3,3-dimethyl-2-oxo-1,4-dihydroquinoxaline-6-sulfonyl chloride
CID 84713969
2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 2776154
2-oxo-1,3-dihydro-1-benzazepine-7-sulfonyl chloride
CID 155094948

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride?
The IUPAC name of 2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride (CID 84803405) is 2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride.
What is the SMILES notation for 2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride?
The canonical SMILES for 2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride is O=C1Nc2cc(S(=O)(=O)Cl)ccc2CO1.
What is the InChIKey of 2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride?
The InChIKey is INOVUTHJFKCRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4S/c9-15(12,13)6-2-1-5-4-14-8(11)10-7(5)3-6/h1-3H,4H2,(H,10,11).
What are the key properties of 2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride?
2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride has a molecular weight of 247.66 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride is sourced from PubChem (CID 84803405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).