[(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate

C23H22O3S — CID 10339625

IUPAC[(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCc3ccccc3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C23H22O3S/c1-17-11-14-20(15-12-17)27(24,25)26-22-16-13-18-7-5-6-10-21(18)23(22)19-8-3-2-4-9-19/h2-12,14-15,22-23H,13,16H2,1H3/t22-,23+/m0/s1
InChIKeyUWRLCWRRYVZUEA-XZOQPEGZSA-N
MW378.49 g/mol
LogP4.85
Rot. Bonds4

About [(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate

[(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate (PubChem CID 10339625) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is [(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate
PubChem CID10339625
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name[(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCc3ccccc3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C23H22O3S/c1-17-11-14-20(15-12-17)27(24,25)26-22-16-13-18-7-5-6-10-21(18)23(22)19-8-3-2-4-9-19/h2-12,14-15,22-23H,13,16H2,1H3/t22-,23+/m0/s1
InChIKeyUWRLCWRRYVZUEA-XZOQPEGZSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate (CID 10339625) is [(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CCc3ccccc3[C@H]2c2ccccc2)cc1.
What is the InChIKey of [(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate?
The InChIKey is UWRLCWRRYVZUEA-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H22O3S/c1-17-11-14-20(15-12-17)27(24,25)26-22-16-13-18-7-5-6-10-21(18)23(22)19-8-3-2-4-9-19/h2-12,14-15,22-23H,13,16H2,1H3/t22-,23+/m0/s1.
What are the key properties of [(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate?
[(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate has a molecular weight of 378.49 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10339625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).