[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol

C27H34O6S — CID 159018865

IUPAC[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CCc2ccccc2)cc1.OC[C@@H](O)CCc1ccccc1
InChIInChI=1S/C17H20O4S.C10H14O2/c1-14-7-11-17(12-8-14)22(19,20)21-13-16(18)10-9-15-5-3-2-4-6-15;11-8-10(12)7-6-9-4-2-1-3-5-9/h2-8,11-12,16,18H,9-10,13H2,1H3;1-5,10-12H,6-8H2/t16-;10-/m00/s1
InChIKeyJTKZOMISAPQBIR-WEEWOMGQSA-N
MW486.63 g/mol
LogP3.67
Rot. Bonds11

About [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol

[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol (PubChem CID 159018865) has the molecular formula C27H34O6S and a molecular weight of 486.63 g/mol. Its IUPAC name is [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol.

Molecular Properties

Compound Name[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
PubChem CID159018865
Molecular FormulaC27H34O6S
Molecular Weight486.63 g/mol
Exact Mass486.21
IUPAC Name[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CCc2ccccc2)cc1.OC[C@@H](O)CCc1ccccc1
InChIInChI=1S/C17H20O4S.C10H14O2/c1-14-7-11-17(12-8-14)22(19,20)21-13-16(18)10-9-15-5-3-2-4-6-15;11-8-10(12)7-6-9-4-2-1-3-5-9/h2-8,11-12,16,18H,9-10,13H2,1H3;1-5,10-12H,6-8H2/t16-;10-/m00/s1
InChIKeyJTKZOMISAPQBIR-WEEWOMGQSA-N
XLogP3.67
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826
[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332090
[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
CID 21274750
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
2,3-dihydroxypropyl 4-butylbenzenesulfonate
CID 91105206
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
CID 158231290
[3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 86599063
[(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
CID 57195333
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol?
The IUPAC name of [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol (CID 159018865) is [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol.
What is the SMILES notation for [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol?
The canonical SMILES for [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol is Cc1ccc(S(=O)(=O)OC[C@@H](O)CCc2ccccc2)cc1.OC[C@@H](O)CCc1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol?
The InChIKey is JTKZOMISAPQBIR-WEEWOMGQSA-N. The full InChI is InChI=1S/C17H20O4S.C10H14O2/c1-14-7-11-17(12-8-14)22(19,20)21-13-16(18)10-9-15-5-3-2-4-6-15;11-8-10(12)7-6-9-4-2-1-3-5-9/h2-8,11-12,16,18H,9-10,13H2,1H3;1-5,10-12H,6-8H2/t16-;10-/m00/s1.
What are the key properties of [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol?
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol has a molecular weight of 486.63 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol is sourced from PubChem (CID 159018865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).