[3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate

C17H13NO5S — CID 18701468

IUPAC[3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2cccc(OC(=O)c3ncco3)c2)cc1
InChIInChI=1S/C17H13NO5S/c1-24(20,21)15-7-5-12(6-8-15)13-3-2-4-14(11-13)23-17(19)16-18-9-10-22-16/h2-11H,1H3
InChIKeyHMHQDPZXNLJLHN-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.96
Rot. Bonds4

About [3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate

[3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate (PubChem CID 18701468) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is [3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Name[3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate
PubChem CID18701468
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name[3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2cccc(OC(=O)c3ncco3)c2)cc1
InChIInChI=1S/C17H13NO5S/c1-24(20,21)15-7-5-12(6-8-15)13-3-2-4-14(11-13)23-17(19)16-18-9-10-22-16/h2-11H,1H3
InChIKeyHMHQDPZXNLJLHN-UHFFFAOYSA-N
XLogP2.96
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-sulfamoylphenyl)phenyl] 1,3-oxazole-2-carboxylate
CID 18701817
(3-methylphenyl) 4-methylsulfonylbenzoate
CID 26097547
[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
CID 56597856
6-(4-methylsulfonylphenyl)quinoline
CID 72888822
4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
CID 53224214
2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid
CID 176514258
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate
CID 143981454
ethyl 1,3-oxazole-2-carboxylate
CID 18465927
1-O-methyl 4-O-pyridin-3-yl 2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146341283
4-(4-methylsulfonylphenyl)pyridine
CID 119085244

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate?
The IUPAC name of [3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate (CID 18701468) is [3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate.
What is the SMILES notation for [3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate?
The canonical SMILES for [3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate is CS(=O)(=O)c1ccc(-c2cccc(OC(=O)c3ncco3)c2)cc1.
What is the InChIKey of [3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate?
The InChIKey is HMHQDPZXNLJLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-24(20,21)15-7-5-12(6-8-15)13-3-2-4-14(11-13)23-17(19)16-18-9-10-22-16/h2-11H,1H3.
What are the key properties of [3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate?
[3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylsulfonylphenyl)phenyl] 1,3-oxazole-2-carboxylate is sourced from PubChem (CID 18701468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).