[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate

C15H17NO5S — CID 87185696

IUPAC[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate
SMILESCOc1ccc([C@H](O)COS(=O)(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C15H17NO5S/c1-11-3-6-13(7-4-11)22(18,19)21-10-14(17)12-5-8-15(20-2)16-9-12/h3-9,14,17H,10H2,1-2H3/t14-/m1/s1
InChIKeyXCIWHKVDGNMJBI-CQSZACIVSA-N
MW323.37 g/mol
LogP1.84
Rot. Bonds6

About [(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate

[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate (PubChem CID 87185696) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate
PubChem CID87185696
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate
SMILESCOc1ccc([C@H](O)COS(=O)(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C15H17NO5S/c1-11-3-6-13(7-4-11)22(18,19)21-10-14(17)12-5-8-15(20-2)16-9-12/h3-9,14,17H,10H2,1-2H3/t14-/m1/s1
InChIKeyXCIWHKVDGNMJBI-CQSZACIVSA-N
XLogP1.84
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 23242292
2-methoxy-1-(6-methoxy-3-pyridinyl)ethanol
CID 114937935
2-ethoxy-1-(6-methoxy-3-pyridinyl)ethanol
CID 114937958
[(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid
CID 23110204
[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 118276750
1-(6-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-ol
CID 114938017
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate (CID 87185696) is [(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate is COc1ccc([C@H](O)COS(=O)(=O)c2ccc(C)cc2)cn1.
What is the InChIKey of [(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate?
The InChIKey is XCIWHKVDGNMJBI-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-11-3-6-13(7-4-11)22(18,19)21-10-14(17)12-5-8-15(20-2)16-9-12/h3-9,14,17H,10H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate?
[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate has a molecular weight of 323.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87185696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).