3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid

C11H9NO5S — CID 60873833

IUPAC3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Cc2cnoc2)c1
InChIInChI=1S/C11H9NO5S/c13-11(14)9-2-1-3-10(4-9)18(15,16)7-8-5-12-17-6-8/h1-6H,7H2,(H,13,14)
InChIKeySVVWFBXZISENLP-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.35
Rot. Bonds4

About 3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid

3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid (PubChem CID 60873833) has the molecular formula C11H9NO5S and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
PubChem CID60873833
Molecular FormulaC11H9NO5S
Molecular Weight267.26 g/mol
Exact Mass267.02
IUPAC Name3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Cc2cnoc2)c1
InChIInChI=1S/C11H9NO5S/c13-11(14)9-2-1-3-10(4-9)18(15,16)7-8-5-12-17-6-8/h1-6H,7H2,(H,13,14)
InChIKeySVVWFBXZISENLP-UHFFFAOYSA-N
XLogP1.35
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
CID 60874395
3-(1,2-oxazol-5-ylmethylsulfonyl)benzoic acid
CID 43322958
3-[(4-cyanophenyl)methylsulfonyl]benzoic acid
CID 43322977
3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid
CID 63882358
CID 87378552
CID 87378552
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719
3-butylsulfonylbenzoic acid
CID 43140519
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61494754
potassium;hydride;3-sulfobenzoic acid
CID 172995739
sodium;hydride;3-sulfobenzoic acid
CID 172995778
3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid
CID 154157904

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid (CID 60873833) is 3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)Cc2cnoc2)c1.
What is the InChIKey of 3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid?
The InChIKey is SVVWFBXZISENLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5S/c13-11(14)9-2-1-3-10(4-9)18(15,16)7-8-5-12-17-6-8/h1-6H,7H2,(H,13,14).
What are the key properties of 3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid?
3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 60873833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).