CID 139733237

C14H14BrOS+ — CID 139733237

IUPAC—
SMILESC[S+](=O)(Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H14BrOS/c1-17(16,14-5-3-2-4-6-14)11-12-7-9-13(15)10-8-12/h2-10H,11H2,1H3/q+1
InChIKeyJFUHPQTZZDTDKD-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.14
Rot. Bonds3

About CID 139733237

CID 139733237 (PubChem CID 139733237) has the molecular formula C14H14BrOS+ and a molecular weight of 310.24 g/mol.

Molecular Properties

Compound NameCID 139733237
PubChem CID139733237
Molecular FormulaC14H14BrOS+
Molecular Weight310.24 g/mol
Exact Mass308.99
IUPAC Name—
SMILESC[S+](=O)(Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H14BrOS/c1-17(16,14-5-3-2-4-6-14)11-12-7-9-13(15)10-8-12/h2-10H,11H2,1H3/q+1
InChIKeyJFUHPQTZZDTDKD-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139733237?
The IUPAC name of CID 139733237 (CID 139733237) is not available.
What is the SMILES notation for CID 139733237?
The canonical SMILES for CID 139733237 is C[S+](=O)(Cc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of CID 139733237?
The InChIKey is JFUHPQTZZDTDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrOS/c1-17(16,14-5-3-2-4-6-14)11-12-7-9-13(15)10-8-12/h2-10H,11H2,1H3/q+1.
What are the key properties of CID 139733237?
CID 139733237 has a molecular weight of 310.24 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733237 is sourced from PubChem (CID 139733237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).