(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate

C12H10BrNO3S — CID 52921066

IUPAC(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)cn2)cc1
InChIInChI=1S/C12H10BrNO3S/c1-9-2-5-11(6-3-9)18(15,16)17-12-7-4-10(13)8-14-12/h2-8H,1H3
InChIKeyIGTZDBMINDUAAO-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.92
Rot. Bonds3

About (5-bromo-2-pyridinyl) 4-methylbenzenesulfonate

(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate (PubChem CID 52921066) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
PubChem CID52921066
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)cn2)cc1
InChIInChI=1S/C12H10BrNO3S/c1-9-2-5-11(6-3-9)18(15,16)17-12-7-4-10(13)8-14-12/h2-8H,1H3
InChIKeyIGTZDBMINDUAAO-UHFFFAOYSA-N
XLogP2.92
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
CID 102414678
(5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate
CID 155755351
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
N-(5-bromo-2-pyridinyl)-4-methylbenzenesulfonamide
CID 673877
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
4-[(5-bromo-2-pyridinyl)oxy]-1-azatricyclo[3.3.1.13,7]decane;4-methylbenzenesulfonic acid
CID 86621321
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
5-bromo-2-(3-methylsulfonylpropoxy)pyridine
CID 119086341
N-(5-bromopyrimidin-2-yl)-4-methylbenzenesulfonamide
CID 11001969
2-[(5-bromo-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61395820
N-(5-bromo-2-pyridinyl)-2,2-bis-(4-methylphenyl)sulfonylethanimine
CID 54377509

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-bromo-2-pyridinyl) 4-methylbenzenesulfonate (CID 52921066) is (5-bromo-2-pyridinyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-bromo-2-pyridinyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-bromo-2-pyridinyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(Br)cn2)cc1.
What is the InChIKey of (5-bromo-2-pyridinyl) 4-methylbenzenesulfonate?
The InChIKey is IGTZDBMINDUAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-9-2-5-11(6-3-9)18(15,16)17-12-7-4-10(13)8-14-12/h2-8H,1H3.
What are the key properties of (5-bromo-2-pyridinyl) 4-methylbenzenesulfonate?
(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate has a molecular weight of 328.19 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 52921066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).