[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate

C20H20O3S2 — CID 102000036

IUPAC[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](Cc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C20H20O3S2/c1-16-9-11-19(12-10-16)25(21,22)23-15-18(20-8-5-13-24-20)14-17-6-3-2-4-7-17/h2-13,18H,14-15H2,1H3/t18-/m0/s1
InChIKeyYGVYWKZDXUKSBJ-SFHVURJKSA-N
MW372.51 g/mol
LogP4.79
Rot. Bonds7

About [(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate

[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate (PubChem CID 102000036) has the molecular formula C20H20O3S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
PubChem CID102000036
Molecular FormulaC20H20O3S2
Molecular Weight372.51 g/mol
Exact Mass372.09
IUPAC Name[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](Cc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C20H20O3S2/c1-16-9-11-19(12-10-16)25(21,22)23-15-18(20-8-5-13-24-20)14-17-6-3-2-4-7-17/h2-13,18H,14-15H2,1H3/t18-/m0/s1
InChIKeyYGVYWKZDXUKSBJ-SFHVURJKSA-N
XLogP4.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000035
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
CID 131668400
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate
CID 25107614
(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate
CID 11279388
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate (CID 102000036) is [(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](Cc2ccccc2)c2cccs2)cc1.
What is the InChIKey of [(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate?
The InChIKey is YGVYWKZDXUKSBJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20O3S2/c1-16-9-11-19(12-10-16)25(21,22)23-15-18(20-8-5-13-24-20)14-17-6-3-2-4-7-17/h2-13,18H,14-15H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate?
[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate has a molecular weight of 372.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102000036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).