7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride

C8H5BrFNO4S — CID 165459079

IUPAC7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
SMILESO=C1COc2cc(Br)c(S(=O)(=O)F)cc2N1
InChIInChI=1S/C8H5BrFNO4S/c9-4-1-6-5(11-8(12)3-15-6)2-7(4)16(10,13)14/h1-2H,3H2,(H,11,12)
InChIKeyWRCZDLBOZVZREW-UHFFFAOYSA-N
MW310.10 g/mol
LogP1.44
Rot. Bonds1

About 7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride

7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride (PubChem CID 165459079) has the molecular formula C8H5BrFNO4S and a molecular weight of 310.10 g/mol. Its IUPAC name is 7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride.

Molecular Properties

Compound Name7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
PubChem CID165459079
Molecular FormulaC8H5BrFNO4S
Molecular Weight310.10 g/mol
Exact Mass308.91
IUPAC Name7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
SMILESO=C1COc2cc(Br)c(S(=O)(=O)F)cc2N1
InChIInChI=1S/C8H5BrFNO4S/c9-4-1-6-5(11-8(12)3-15-6)2-7(4)16(10,13)14/h1-2H,3H2,(H,11,12)
InChIKeyWRCZDLBOZVZREW-UHFFFAOYSA-N
XLogP1.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119961825
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120583337
6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 34030014
6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120824627
6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119967195
6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 42958027
6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119974450

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride?
The IUPAC name of 7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride (CID 165459079) is 7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride.
What is the SMILES notation for 7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride?
The canonical SMILES for 7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride is O=C1COc2cc(Br)c(S(=O)(=O)F)cc2N1.
What is the InChIKey of 7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride?
The InChIKey is WRCZDLBOZVZREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO4S/c9-4-1-6-5(11-8(12)3-15-6)2-7(4)16(10,13)14/h1-2H,3H2,(H,11,12).
What are the key properties of 7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride?
7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride has a molecular weight of 310.10 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride is sourced from PubChem (CID 165459079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).