[(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate

C11H14O4S — CID 7015761

IUPAC[(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h3-7,10,12H,1,8H2,2H3/t10-/m0/s1
InChIKeyYQSCDBZHHLIPOI-JTQLQIEISA-N
MW242.30 g/mol
LogP1.25
Rot. Bonds5

About [(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate

[(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate (PubChem CID 7015761) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is [(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate
PubChem CID7015761
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name[(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h3-7,10,12H,1,8H2,2H3/t10-/m0/s1
InChIKeyYQSCDBZHHLIPOI-JTQLQIEISA-N
XLogP1.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate (CID 7015761) is [(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate is C=C[C@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is YQSCDBZHHLIPOI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h3-7,10,12H,1,8H2,2H3/t10-/m0/s1.
What are the key properties of [(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate?
[(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxybut-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 7015761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).