3-methylsulfonyl-1,3-benzoxazol-2-one

C8H7NO4S — CID 2145505

IUPAC3-methylsulfonyl-1,3-benzoxazol-2-one
SMILESCS(=O)(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C8H7NO4S/c1-14(11,12)9-6-4-2-3-5-7(6)13-8(9)10/h2-5H,1H3
InChIKeyDYWDWOZNSJIOCF-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.40
Rot. Bonds1

About 3-methylsulfonyl-1,3-benzoxazol-2-one

3-methylsulfonyl-1,3-benzoxazol-2-one (PubChem CID 2145505) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-methylsulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methylsulfonyl-1,3-benzoxazol-2-one
PubChem CID2145505
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name3-methylsulfonyl-1,3-benzoxazol-2-one
SMILESCS(=O)(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C8H7NO4S/c1-14(11,12)9-6-4-2-3-5-7(6)13-8(9)10/h2-5H,1H3
InChIKeyDYWDWOZNSJIOCF-UHFFFAOYSA-N
XLogP0.40
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2(3H)-Benzoxazolone
CID 6043
3(2H)-Benzoxazolecarboxylic acid, 2-oxo-, ethyl ester
CID 28445
3-Methyl-1,3-benzoxazole-2(3H)-thione
CID 139538
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
2-Benzoxazolinone, 3-methyl-
CID 30846
2-Benzoxazolinone, 3-allyl-
CID 25999
3-Acetyl-2(3H)-benzoxazolone
CID 32752
2(3H)-Benzoxazolone, 3-ethyl-
CID 35453
5-Fluoro-2(3H)-benzoxazolone
CID 287208
2,3-Dihydro-2-oxobenzoxazole-6-sulphonamide
CID 89878
N,3-dimethyl-2-oxo-N-phenyl-1,3-benzoxazole-6-sulfonamide
CID 1093455
3-(2-Methylpropyl)-3-hydrobenzoxazol-2-one
CID 697400

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-methylsulfonyl-1,3-benzoxazol-2-one (CID 2145505) is 3-methylsulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methylsulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methylsulfonyl-1,3-benzoxazol-2-one is CS(=O)(=O)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-methylsulfonyl-1,3-benzoxazol-2-one?
The InChIKey is DYWDWOZNSJIOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c1-14(11,12)9-6-4-2-3-5-7(6)13-8(9)10/h2-5H,1H3.
What are the key properties of 3-methylsulfonyl-1,3-benzoxazol-2-one?
3-methylsulfonyl-1,3-benzoxazol-2-one has a molecular weight of 213.21 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 2145505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).