[(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate

C16H22O4S — CID 10018289

IUPAC[(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)[C@@H]2C[C@@H]3C[C@H]2[C@@H](O)C3)cc1
InChIInChI=1S/C16H22O4S/c1-10-3-5-13(6-4-10)21(18,19)20-11(2)14-7-12-8-15(14)16(17)9-12/h3-6,11-12,14-17H,7-9H2,1-2H3/t11-,12+,14-,15+,16-/m0/s1
InChIKeyCXUYJSLXGDZSBZ-FSNAAORZSA-N
MW310.42 g/mol
LogP2.50
Rot. Bonds4

About [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate

[(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate (PubChem CID 10018289) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate
PubChem CID10018289
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name[(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)[C@@H]2C[C@@H]3C[C@H]2[C@@H](O)C3)cc1
InChIInChI=1S/C16H22O4S/c1-10-3-5-13(6-4-10)21(18,19)20-11(2)14-7-12-8-15(14)16(17)9-12/h3-6,11-12,14-17H,7-9H2,1-2H3/t11-,12+,14-,15+,16-/m0/s1
InChIKeyCXUYJSLXGDZSBZ-FSNAAORZSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
CID 7212759
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 11889227
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(1S,2R,4S,6S)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 98774272
[(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11890263

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate (CID 10018289) is [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](C)[C@@H]2C[C@@H]3C[C@H]2[C@@H](O)C3)cc1.
What is the InChIKey of [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate?
The InChIKey is CXUYJSLXGDZSBZ-FSNAAORZSA-N. The full InChI is InChI=1S/C16H22O4S/c1-10-3-5-13(6-4-10)21(18,19)20-11(2)14-7-12-8-15(14)16(17)9-12/h3-6,11-12,14-17H,7-9H2,1-2H3/t11-,12+,14-,15+,16-/m0/s1.
What are the key properties of [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate?
[(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 310.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R,2R,4S,6S)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10018289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).