3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one

C10H9NO4S — CID 652987

IUPAC3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one
SMILESCS(=O)(=O)Cc1nc2ccccc2oc1=O
InChIInChI=1S/C10H9NO4S/c1-16(13,14)6-8-10(12)15-9-5-3-2-4-7(9)11-8/h2-5H,6H2,1H3
InChIKeyDWVQVQMJQGSFRM-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.73
Rot. Bonds2

About 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one

3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one (PubChem CID 652987) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one
PubChem CID652987
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one
SMILESCS(=O)(=O)Cc1nc2ccccc2oc1=O
InChIInChI=1S/C10H9NO4S/c1-16(13,14)6-8-10(12)15-9-5-3-2-4-7(9)11-8/h2-5H,6H2,1H3
InChIKeyDWVQVQMJQGSFRM-UHFFFAOYSA-N
XLogP0.73
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one?
The IUPAC name of 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one (CID 652987) is 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one?
The canonical SMILES for 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one is CS(=O)(=O)Cc1nc2ccccc2oc1=O.
What is the InChIKey of 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one?
The InChIKey is DWVQVQMJQGSFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-16(13,14)6-8-10(12)15-9-5-3-2-4-7(9)11-8/h2-5H,6H2,1H3.
What are the key properties of 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one?
3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one has a molecular weight of 239.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one is sourced from PubChem (CID 652987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).