(3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid

C10H8ClNO4S — CID 118025249

IUPAC(3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid
SMILESO=S(=O)(O)C(c1cccc(Cl)c1)c1cnco1
InChIInChI=1S/C10H8ClNO4S/c11-8-3-1-2-7(4-8)10(17(13,14)15)9-5-12-6-16-9/h1-6,10H,(H,13,14,15)
InChIKeyIUBYSOXCYHJHBO-UHFFFAOYSA-N
MW273.70 g/mol
LogP2.31
Rot. Bonds3

About (3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid

(3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid (PubChem CID 118025249) has the molecular formula C10H8ClNO4S and a molecular weight of 273.70 g/mol. Its IUPAC name is (3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid.

Molecular Properties

Compound Name(3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid
PubChem CID118025249
Molecular FormulaC10H8ClNO4S
Molecular Weight273.70 g/mol
Exact Mass272.99
IUPAC Name(3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid
SMILESO=S(=O)(O)C(c1cccc(Cl)c1)c1cnco1
InChIInChI=1S/C10H8ClNO4S/c11-8-3-1-2-7(4-8)10(17(13,14)15)9-5-12-6-16-9/h1-6,10H,(H,13,14,15)
InChIKeyIUBYSOXCYHJHBO-UHFFFAOYSA-N
XLogP2.31
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.70
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)-(1,3-oxazol-5-yl)methanone
CID 162417493
(3-chlorophenyl)methanediol
CID 20679602
[1-(3-chlorophenyl)-2-methylsulfonylpropyl]hydrazine
CID 105289216
1-(3-chlorophenyl)-2-methylsulfonylpropan-1-ol
CID 102550104
N-[1-(3-chlorophenyl)ethyl]-N-methylsulfamoyl fluoride
CID 154879465
(3-chlorophenyl)-fluoromethanol
CID 70239224
(2R)-2-(3-chlorophenyl)-2-hydroxyacetaldehyde
CID 140582980
3-(3-chlorophenyl)butanoic acid
CID 71683749
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938
2-(3-chlorophenyl)-2-hydrazinylacetic acid
CID 82125968
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid?
The IUPAC name of (3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid (CID 118025249) is (3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid.
What is the SMILES notation for (3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid?
The canonical SMILES for (3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid is O=S(=O)(O)C(c1cccc(Cl)c1)c1cnco1.
What is the InChIKey of (3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid?
The InChIKey is IUBYSOXCYHJHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4S/c11-8-3-1-2-7(4-8)10(17(13,14)15)9-5-12-6-16-9/h1-6,10H,(H,13,14,15).
What are the key properties of (3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid?
(3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid has a molecular weight of 273.70 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(1,3-oxazol-5-yl)methanesulfonic acid is sourced from PubChem (CID 118025249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).