4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid

C18H14ClNO4S — CID 174689958

IUPAC4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)cc1
InChIInChI=1S/C18H14ClNO4S/c19-14-6-4-13(5-7-14)18(17-3-1-2-12-20-17)24-15-8-10-16(11-9-15)25(21,22)23/h1-12,18H,(H,21,22,23)/t18-/m0/s1
InChIKeyFTMQYJMJRVUQSU-SFHVURJKSA-N
MW375.83 g/mol
LogP4.15
Rot. Bonds5

About 4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid

4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid (PubChem CID 174689958) has the molecular formula C18H14ClNO4S and a molecular weight of 375.83 g/mol. Its IUPAC name is 4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid
PubChem CID174689958
Molecular FormulaC18H14ClNO4S
Molecular Weight375.83 g/mol
Exact Mass375.03
IUPAC Name4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)cc1
InChIInChI=1S/C18H14ClNO4S/c19-14-6-4-13(5-7-14)18(17-3-1-2-12-20-17)24-15-8-10-16(11-9-15)25(21,22)23/h1-12,18H,(H,21,22,23)/t18-/m0/s1
InChIKeyFTMQYJMJRVUQSU-SFHVURJKSA-N
XLogP4.15
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid?
The IUPAC name of 4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid (CID 174689958) is 4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid?
The canonical SMILES for 4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid is O=S(=O)(O)c1ccc(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)cc1.
What is the InChIKey of 4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid?
The InChIKey is FTMQYJMJRVUQSU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14ClNO4S/c19-14-6-4-13(5-7-14)18(17-3-1-2-12-20-17)24-15-8-10-16(11-9-15)25(21,22)23/h1-12,18H,(H,21,22,23)/t18-/m0/s1.
What are the key properties of 4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid?
4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid has a molecular weight of 375.83 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]benzenesulfonic acid is sourced from PubChem (CID 174689958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).