3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one

C14H11NO4S — CID 785602

IUPAC3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one
SMILESCc1ccc(S(=O)(=O)n2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C14H11NO4S/c1-10-6-8-11(9-7-10)20(17,18)15-12-4-2-3-5-13(12)19-14(15)16/h2-9H,1H3
InChIKeyGFWJFUAUJKMTEJ-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.14
Rot. Bonds2

About 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one

3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one (PubChem CID 785602) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one
PubChem CID785602
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one
SMILESCc1ccc(S(=O)(=O)n2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C14H11NO4S/c1-10-6-8-11(9-7-10)20(17,18)15-12-4-2-3-5-13(12)19-14(15)16/h2-9H,1H3
InChIKeyGFWJFUAUJKMTEJ-UHFFFAOYSA-N
XLogP2.14
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one (CID 785602) is 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one is Cc1ccc(S(=O)(=O)n2c(=O)oc3ccccc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is GFWJFUAUJKMTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c1-10-6-8-11(9-7-10)20(17,18)15-12-4-2-3-5-13(12)19-14(15)16/h2-9H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one?
3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 289.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 785602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).