(2-propyl-3-pyridinyl) hydrogen sulfate

C8H11NO4S — CID 141269769

IUPAC(2-propyl-3-pyridinyl) hydrogen sulfate
SMILESCCCc1ncccc1OS(=O)(=O)O
InChIInChI=1S/C8H11NO4S/c1-2-4-7-8(5-3-6-9-7)13-14(10,11)12/h3,5-6H,2,4H2,1H3,(H,10,11,12)
InChIKeyAPOMFIFPKAYDDM-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.22
Rot. Bonds4

About (2-propyl-3-pyridinyl) hydrogen sulfate

(2-propyl-3-pyridinyl) hydrogen sulfate (PubChem CID 141269769) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (2-propyl-3-pyridinyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-propyl-3-pyridinyl) hydrogen sulfate
PubChem CID141269769
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(2-propyl-3-pyridinyl) hydrogen sulfate
SMILESCCCc1ncccc1OS(=O)(=O)O
InChIInChI=1S/C8H11NO4S/c1-2-4-7-8(5-3-6-9-7)13-14(10,11)12/h3,5-6H,2,4H2,1H3,(H,10,11,12)
InChIKeyAPOMFIFPKAYDDM-UHFFFAOYSA-N
XLogP1.22
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2-propyl-3-pyridinyl) hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-propylphenyl) hydrogen sulfate
CID 22461372
1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid
CID 141337690
1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid
CID 141337691
4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine
CID 175852128
2,3-dipropylpyridine
CID 19593488
copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
3-methoxy-2-octylpyridine
CID 102048148
2-hexyl-3-methylpyridine;methanesulfonic acid
CID 174850851
2-propyl-3-[(2-propyl-3-pyridinyl)disulfanyl]pyridine
CID 160565101
1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid
CID 141437043
3-(bromomethyl)-2-propylpyridine
CID 141230444
2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid
CID 162332170

Frequently Asked Questions

What is the IUPAC name of (2-propyl-3-pyridinyl) hydrogen sulfate?
The IUPAC name of (2-propyl-3-pyridinyl) hydrogen sulfate (CID 141269769) is (2-propyl-3-pyridinyl) hydrogen sulfate.
What is the SMILES notation for (2-propyl-3-pyridinyl) hydrogen sulfate?
The canonical SMILES for (2-propyl-3-pyridinyl) hydrogen sulfate is CCCc1ncccc1OS(=O)(=O)O.
What is the InChIKey of (2-propyl-3-pyridinyl) hydrogen sulfate?
The InChIKey is APOMFIFPKAYDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-2-4-7-8(5-3-6-9-7)13-14(10,11)12/h3,5-6H,2,4H2,1H3,(H,10,11,12).
What are the key properties of (2-propyl-3-pyridinyl) hydrogen sulfate?
(2-propyl-3-pyridinyl) hydrogen sulfate has a molecular weight of 217.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propyl-3-pyridinyl) hydrogen sulfate is sourced from PubChem (CID 141269769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).