(2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid

C8H9Cl2NO3S — CID 172759726

IUPAC(2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid
SMILESC[C@H](CS(=O)(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C8H9Cl2NO3S/c1-5(4-15(12,13)14)8-6(9)2-11-3-7(8)10/h2-3,5H,4H2,1H3,(H,12,13,14)/t5-/m1/s1
InChIKeyLNBOLRZYWQUECN-RXMQYKEDSA-N
MW270.14 g/mol
LogP2.38
Rot. Bonds3

About (2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid

(2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid (PubChem CID 172759726) has the molecular formula C8H9Cl2NO3S and a molecular weight of 270.14 g/mol. Its IUPAC name is (2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid
PubChem CID172759726
Molecular FormulaC8H9Cl2NO3S
Molecular Weight270.14 g/mol
Exact Mass268.97
IUPAC Name(2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid
SMILESC[C@H](CS(=O)(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C8H9Cl2NO3S/c1-5(4-15(12,13)14)8-6(9)2-11-3-7(8)10/h2-3,5H,4H2,1H3,(H,12,13,14)/t5-/m1/s1
InChIKeyLNBOLRZYWQUECN-RXMQYKEDSA-N
XLogP2.38
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 52.38
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 (2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid?
The IUPAC name of (2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid (CID 172759726) is (2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid?
The canonical SMILES for (2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid is C[C@H](CS(=O)(=O)O)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid?
The InChIKey is LNBOLRZYWQUECN-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H9Cl2NO3S/c1-5(4-15(12,13)14)8-6(9)2-11-3-7(8)10/h2-3,5H,4H2,1H3,(H,12,13,14)/t5-/m1/s1.
What are the key properties of (2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid?
(2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid has a molecular weight of 270.14 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid is sourced from PubChem (CID 172759726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).