6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole

C14H11NO3S — CID 68999671

IUPAC6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole
SMILESCc1noc2cc(S(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C14H11NO3S/c1-10-13-8-7-12(9-14(13)18-15-10)19(16,17)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyNYTVRDZLOISKHO-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.97
Rot. Bonds2

About 6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole

6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole (PubChem CID 68999671) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole
PubChem CID68999671
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole
SMILESCc1noc2cc(S(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C14H11NO3S/c1-10-13-8-7-12(9-14(13)18-15-10)19(16,17)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyNYTVRDZLOISKHO-UHFFFAOYSA-N
XLogP2.97
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole?
The IUPAC name of 6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole (CID 68999671) is 6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole.
What is the SMILES notation for 6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole?
The canonical SMILES for 6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole is Cc1noc2cc(S(=O)(=O)c3ccccc3)ccc12.
What is the InChIKey of 6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole?
The InChIKey is NYTVRDZLOISKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-10-13-8-7-12(9-14(13)18-15-10)19(16,17)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole?
6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole has a molecular weight of 273.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-3-methyl-1,2-benzoxazole is sourced from PubChem (CID 68999671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).