5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid

C12H13BrO4S — CID 62300320

IUPAC5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)c2ccc(Br)cc2)O1
InChIInChI=1S/C12H13BrO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-2,4-5,9,11H,3,6-7H2,(H,14,15)
InChIKeyXFHVVWQSNVAQKB-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.19
Rot. Bonds4

About 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid

5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid (PubChem CID 62300320) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
PubChem CID62300320
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)c2ccc(Br)cc2)O1
InChIInChI=1S/C12H13BrO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-2,4-5,9,11H,3,6-7H2,(H,14,15)
InChIKeyXFHVVWQSNVAQKB-UHFFFAOYSA-N
XLogP2.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid (CID 62300320) is 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CS(=O)c2ccc(Br)cc2)O1.
What is the InChIKey of 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The InChIKey is XFHVVWQSNVAQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-2,4-5,9,11H,3,6-7H2,(H,14,15).
What are the key properties of 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid has a molecular weight of 333.20 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfinylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62300320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).