4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

C19H24O6S — CID 59397490

IUPAC4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCS(=O)(=O)OCC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C19H24O6S/c1-26(22,23)25-15-9-8-14-24-18(20)19(21,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2,4-5,10-11,17,21H,3,6-7,12-15H2,1H3/t19-/m0/s1
InChIKeyAPUNFSMRTMCNDF-IBGZPJMESA-N
MW380.46 g/mol
LogP1.98
Rot. Bonds6

About 4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 59397490) has the molecular formula C19H24O6S and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID59397490
Molecular FormulaC19H24O6S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Name4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCS(=O)(=O)OCC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C19H24O6S/c1-26(22,23)25-15-9-8-14-24-18(20)19(21,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2,4-5,10-11,17,21H,3,6-7,12-15H2,1H3/t19-/m0/s1
InChIKeyAPUNFSMRTMCNDF-IBGZPJMESA-N
XLogP1.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
azane;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69112346
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;ethanol
CID 22348527
[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 44547650
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908
but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate
CID 175476357

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of 4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 59397490) is 4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for 4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate is CS(=O)(=O)OCC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is APUNFSMRTMCNDF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H24O6S/c1-26(22,23)25-15-9-8-14-24-18(20)19(21,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2,4-5,10-11,17,21H,3,6-7,12-15H2,1H3/t19-/m0/s1.
What are the key properties of 4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 380.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 59397490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).