3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride

C11H12ClNO4S — CID 82025528

IUPAC3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride
SMILESCCCN1C(=O)COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C11H12ClNO4S/c1-2-5-13-9-6-8(18(12,15)16)3-4-10(9)17-7-11(13)14/h3-4,6H,2,5,7H2,1H3
InChIKeyFQIACQPDSDAPRM-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.75
Rot. Bonds3

About 3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride

3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride (PubChem CID 82025528) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride.

Molecular Properties

Compound Name3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride
PubChem CID82025528
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride
SMILESCCCN1C(=O)COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C11H12ClNO4S/c1-2-5-13-9-6-8(18(12,15)16)3-4-10(9)17-7-11(13)14/h3-4,6H,2,5,7H2,1H3
InChIKeyFQIACQPDSDAPRM-UHFFFAOYSA-N
XLogP1.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride?
The IUPAC name of 3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride (CID 82025528) is 3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride.
What is the SMILES notation for 3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride?
The canonical SMILES for 3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride is CCCN1C(=O)COc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride?
The InChIKey is FQIACQPDSDAPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-2-5-13-9-6-8(18(12,15)16)3-4-10(9)17-7-11(13)14/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride?
3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride has a molecular weight of 289.74 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride is sourced from PubChem (CID 82025528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).