2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium

C12H10BrNO3S — CID 501110

IUPAC2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
SMILESO=S(=O)(Cc1cccc(Br)c1)c1cccc[n+]1[O-]
InChIInChI=1S/C12H10BrNO3S/c13-11-5-3-4-10(8-11)9-18(16,17)12-6-1-2-7-14(12)15/h1-8H,9H2
InChIKeyWRCTXXTYWOQCAV-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.06
Rot. Bonds3

About 2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium

2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium (PubChem CID 501110) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
PubChem CID501110
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
SMILESO=S(=O)(Cc1cccc(Br)c1)c1cccc[n+]1[O-]
InChIInChI=1S/C12H10BrNO3S/c13-11-5-3-4-10(8-11)9-18(16,17)12-6-1-2-7-14(12)15/h1-8H,9H2
InChIKeyWRCTXXTYWOQCAV-UHFFFAOYSA-N
XLogP2.06
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium (CID 501110) is 2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium is O=S(=O)(Cc1cccc(Br)c1)c1cccc[n+]1[O-].
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The InChIKey is WRCTXXTYWOQCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c13-11-5-3-4-10(8-11)9-18(16,17)12-6-1-2-7-14(12)15/h1-8H,9H2.
What are the key properties of 2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium has a molecular weight of 328.19 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 501110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).