2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride

C8H6ClNO4S — CID 84803409

IUPAC2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride
SMILESO=C1Nc2cccc(S(=O)(=O)Cl)c2CO1
InChIInChI=1S/C8H6ClNO4S/c9-15(12,13)7-3-1-2-6-5(7)4-14-8(11)10-6/h1-3H,4H2,(H,10,11)
InChIKeyHXEGUTUKSZJEGQ-UHFFFAOYSA-N
MW247.66 g/mol
LogP1.68
Rot. Bonds1

About 2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride

2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride (PubChem CID 84803409) 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-5-sulfonyl chloride.

Molecular Properties

Compound Name2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride
PubChem CID84803409
Molecular FormulaC8H6ClNO4S
Molecular Weight247.66 g/mol
Exact Mass246.97
IUPAC Name2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride
SMILESO=C1Nc2cccc(S(=O)(=O)Cl)c2CO1
InChIInChI=1S/C8H6ClNO4S/c9-15(12,13)7-3-1-2-6-5(7)4-14-8(11)10-6/h1-3H,4H2,(H,10,11)
InChIKeyHXEGUTUKSZJEGQ-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

3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride
CID 55279078
5-ethyl-1,4-dihydro-3,1-benzoxazin-2-one
CID 142944194
2-oxo-1,4-dihydro-3,1-benzoxazine-7-sulfonyl chloride
CID 84803405
ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate
CID 170904993
3,4-dihydro-1H-isochromene-5-sulfonyl chloride
CID 84696259
7-chloro-1,4-dihydro-3,1-benzoxazin-2-one
CID 84769220
1,3-benzodioxole-4-sulfonyl chloride
CID 22500110
2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride
CID 170733345
1-methyl-2,3-dihydroindole-4-sulfonyl chloride
CID 84695216
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
9,10-dihydroacridine-1-sulfonic acid
CID 163637322
2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile
CID 170902602

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride?
The IUPAC name of 2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride (CID 84803409) is 2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride.
What is the SMILES notation for 2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride?
The canonical SMILES for 2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride is O=C1Nc2cccc(S(=O)(=O)Cl)c2CO1.
What is the InChIKey of 2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride?
The InChIKey is HXEGUTUKSZJEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4S/c9-15(12,13)7-3-1-2-6-5(7)4-14-8(11)10-6/h1-3H,4H2,(H,10,11).
What are the key properties of 2-oxo-1,4-dihydro-3,1-benzoxazine-5-sulfonyl chloride?
2-oxo-1,4-dihydro-3,1-benzoxazine-5-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-5-sulfonyl chloride is sourced from PubChem (CID 84803409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).