[5-(bromomethyl)quinolin-8-yl] benzenesulfonate

C16H12BrNO3S — CID 10714644

IUPAC[5-(bromomethyl)quinolin-8-yl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(CBr)c2cccnc12)c1ccccc1
InChIInChI=1S/C16H12BrNO3S/c17-11-12-8-9-15(16-14(12)7-4-10-18-16)21-22(19,20)13-5-2-1-3-6-13/h1-10H,11H2
InChIKeyOETBWLJQYQRCKO-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.90
Rot. Bonds4

About [5-(bromomethyl)quinolin-8-yl] benzenesulfonate

[5-(bromomethyl)quinolin-8-yl] benzenesulfonate (PubChem CID 10714644) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is [5-(bromomethyl)quinolin-8-yl] benzenesulfonate.

Molecular Properties

Compound Name[5-(bromomethyl)quinolin-8-yl] benzenesulfonate
PubChem CID10714644
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name[5-(bromomethyl)quinolin-8-yl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(CBr)c2cccnc12)c1ccccc1
InChIInChI=1S/C16H12BrNO3S/c17-11-12-8-9-15(16-14(12)7-4-10-18-16)21-22(19,20)13-5-2-1-3-6-13/h1-10H,11H2
InChIKeyOETBWLJQYQRCKO-UHFFFAOYSA-N
XLogP3.90
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-(Phenylmethyl)-8-quinolinol
CID 81403
Quinolin-8-yl benzenesulfonate
CID 461360
Quinolin-8-yl nonafluorobutane-1-sulfonate
CID 13168750
5-[(E)-2-phenylethenyl]quinolin-8-ol
CID 44460165
5-(Phenylthiomethyl)quinolin-8-ol
CID 786866
Quinolin-8-yl 4-methylbenzene-1-sulfonate
CID 461361
5-(2-Phenylethyl)-8-quinolinol
CID 10490845
8-Quinolinyl trifluoromethanesulfonate
CID 3660089
Quinolin-8-yl 2-nitrobenzenesulfonate
CID 3132617
8-Quinolinyl mesylate
CID 52106067
5-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-8-ol
CID 136286700
Zinc(II), bis(5-sulfo-8-quinolinolato-N(sup 1),O(sup 8))-
CID 203457

Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)quinolin-8-yl] benzenesulfonate?
The IUPAC name of [5-(bromomethyl)quinolin-8-yl] benzenesulfonate (CID 10714644) is [5-(bromomethyl)quinolin-8-yl] benzenesulfonate.
What is the SMILES notation for [5-(bromomethyl)quinolin-8-yl] benzenesulfonate?
The canonical SMILES for [5-(bromomethyl)quinolin-8-yl] benzenesulfonate is O=S(=O)(Oc1ccc(CBr)c2cccnc12)c1ccccc1.
What is the InChIKey of [5-(bromomethyl)quinolin-8-yl] benzenesulfonate?
The InChIKey is OETBWLJQYQRCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c17-11-12-8-9-15(16-14(12)7-4-10-18-16)21-22(19,20)13-5-2-1-3-6-13/h1-10H,11H2.
What are the key properties of [5-(bromomethyl)quinolin-8-yl] benzenesulfonate?
[5-(bromomethyl)quinolin-8-yl] benzenesulfonate has a molecular weight of 378.25 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)quinolin-8-yl] benzenesulfonate is sourced from PubChem (CID 10714644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).