2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one

C10H8BrClO2 — CID 138973067

IUPAC2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one
SMILESO=C1COC1[C@@H](Cl)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrClO2/c11-7-3-1-6(2-4-7)9(12)10-8(13)5-14-10/h1-4,9-10H,5H2/t9-,10?/m0/s1
InChIKeyRPYHIEBGZMKAMU-RGURZIINSA-N
MW275.53 g/mol
LogP2.70
Rot. Bonds2

About 2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one

2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one (PubChem CID 138973067) has the molecular formula C10H8BrClO2 and a molecular weight of 275.53 g/mol. Its IUPAC name is 2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one.

Molecular Properties

Compound Name2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one
PubChem CID138973067
Molecular FormulaC10H8BrClO2
Molecular Weight275.53 g/mol
Exact Mass273.94
IUPAC Name2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one
SMILESO=C1COC1[C@@H](Cl)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrClO2/c11-7-3-1-6(2-4-7)9(12)10-8(13)5-14-10/h1-4,9-10H,5H2/t9-,10?/m0/s1
InChIKeyRPYHIEBGZMKAMU-RGURZIINSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one?
The IUPAC name of 2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one (CID 138973067) is 2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one.
What is the SMILES notation for 2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one?
The canonical SMILES for 2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one is O=C1COC1[C@@H](Cl)c1ccc(Br)cc1.
What is the InChIKey of 2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one?
The InChIKey is RPYHIEBGZMKAMU-RGURZIINSA-N. The full InChI is InChI=1S/C10H8BrClO2/c11-7-3-1-6(2-4-7)9(12)10-8(13)5-14-10/h1-4,9-10H,5H2/t9-,10?/m0/s1.
What are the key properties of 2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one?
2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one has a molecular weight of 275.53 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-bromophenyl)-chloromethyl]oxetan-3-one is sourced from PubChem (CID 138973067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).