(4-propyl-3-pyridinyl)methanesulfonic acid

C9H13NO3S — CID 174773543

IUPAC(4-propyl-3-pyridinyl)methanesulfonic acid
SMILESCCCc1ccncc1CS(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-2-3-8-4-5-10-6-9(8)7-14(11,12)13/h4-6H,2-3,7H2,1H3,(H,11,12,13)
InChIKeyVOBDJJKAWBBNPJ-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.42
Rot. Bonds4

About (4-propyl-3-pyridinyl)methanesulfonic acid

(4-propyl-3-pyridinyl)methanesulfonic acid (PubChem CID 174773543) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (4-propyl-3-pyridinyl)methanesulfonic acid.

Molecular Properties

Compound Name(4-propyl-3-pyridinyl)methanesulfonic acid
PubChem CID174773543
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(4-propyl-3-pyridinyl)methanesulfonic acid
SMILESCCCc1ccncc1CS(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-2-3-8-4-5-10-6-9(8)7-14(11,12)13/h4-6H,2-3,7H2,1H3,(H,11,12,13)
InChIKeyVOBDJJKAWBBNPJ-UHFFFAOYSA-N
XLogP1.42
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propyl-3-pyridinyl)methanesulfonic acid?
The IUPAC name of (4-propyl-3-pyridinyl)methanesulfonic acid (CID 174773543) is (4-propyl-3-pyridinyl)methanesulfonic acid.
What is the SMILES notation for (4-propyl-3-pyridinyl)methanesulfonic acid?
The canonical SMILES for (4-propyl-3-pyridinyl)methanesulfonic acid is CCCc1ccncc1CS(=O)(=O)O.
What is the InChIKey of (4-propyl-3-pyridinyl)methanesulfonic acid?
The InChIKey is VOBDJJKAWBBNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-2-3-8-4-5-10-6-9(8)7-14(11,12)13/h4-6H,2-3,7H2,1H3,(H,11,12,13).
What are the key properties of (4-propyl-3-pyridinyl)methanesulfonic acid?
(4-propyl-3-pyridinyl)methanesulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propyl-3-pyridinyl)methanesulfonic acid is sourced from PubChem (CID 174773543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).