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

C20H15NO3S — CID 86302472

IUPAC2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H15NO3S/c1-25(22,23)15-12-10-14(11-13-15)16-6-2-3-7-17(16)20-21-18-8-4-5-9-19(18)24-20/h2-13H,1H3
InChIKeyTWACCSCUXLTNIQ-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.57
Rot. Bonds3

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

2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 86302472) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
PubChem CID86302472
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H15NO3S/c1-25(22,23)15-12-10-14(11-13-15)16-6-2-3-7-17(16)20-21-18-8-4-5-9-19(18)24-20/h2-13H,1H3
InChIKeyTWACCSCUXLTNIQ-UHFFFAOYSA-N
XLogP4.57
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
4-[2-(1,3-benzoxazol-2-yl)phenyl]benzaldehyde
CID 90680934
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
CID 67331973
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid
CID 68982927
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine
CID 173403814
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 155559479
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
CID 59228567

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole (CID 86302472) is 2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole is CS(=O)(=O)c1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is TWACCSCUXLTNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3S/c1-25(22,23)15-12-10-14(11-13-15)16-6-2-3-7-17(16)20-21-18-8-4-5-9-19(18)24-20/h2-13H,1H3.
What are the key properties of 2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole?
2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 349.41 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 86302472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).