4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid

C4H4ClNO3S — CID 165455310

IUPAC4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid
SMILESCc1noc(S(=O)O)c1Cl
InChIInChI=1S/C4H4ClNO3S/c1-2-3(5)4(9-6-2)10(7)8/h1H3,(H,7,8)
InChIKeyKTPDETBAAIBQLX-UHFFFAOYSA-N
MW181.60 g/mol
LogP1.22
Rot. Bonds1

About 4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid

4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid (PubChem CID 165455310) has the molecular formula C4H4ClNO3S and a molecular weight of 181.60 g/mol. Its IUPAC name is 4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid.

Molecular Properties

Compound Name4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid
PubChem CID165455310
Molecular FormulaC4H4ClNO3S
Molecular Weight181.60 g/mol
Exact Mass180.96
IUPAC Name4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid
SMILESCc1noc(S(=O)O)c1Cl
InChIInChI=1S/C4H4ClNO3S/c1-2-3(5)4(9-6-2)10(7)8/h1H3,(H,7,8)
InChIKeyKTPDETBAAIBQLX-UHFFFAOYSA-N
XLogP1.22
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.60
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid?
The IUPAC name of 4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid (CID 165455310) is 4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid.
What is the SMILES notation for 4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid?
The canonical SMILES for 4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid is Cc1noc(S(=O)O)c1Cl.
What is the InChIKey of 4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid?
The InChIKey is KTPDETBAAIBQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO3S/c1-2-3(5)4(9-6-2)10(7)8/h1H3,(H,7,8).
What are the key properties of 4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid?
4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid has a molecular weight of 181.60 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1,2-oxazole-5-sulfinic acid is sourced from PubChem (CID 165455310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).