[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate

C24H26O5S — CID 10982826

IUPAC[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CCC(O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H26O5S/c1-19-12-14-23(15-13-19)30(27,28)29-18-22(25)16-17-24(26,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,25-26H,16-18H2,1H3/t22-/m0/s1
InChIKeyUBBZNQCQXQPUII-QFIPXVFZSA-N
MW426.53 g/mol
LogP3.78
Rot. Bonds9

About [(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate

[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate (PubChem CID 10982826) has the molecular formula C24H26O5S and a molecular weight of 426.53 g/mol. Its IUPAC name is [(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
PubChem CID10982826
Molecular FormulaC24H26O5S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CCC(O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H26O5S/c1-19-12-14-23(15-13-19)30(27,28)29-18-22(25)16-17-24(26,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,25-26H,16-18H2,1H3/t22-/m0/s1
InChIKeyUBBZNQCQXQPUII-QFIPXVFZSA-N
XLogP3.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 137498681
[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
CID 21274750
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate
CID 10918441
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
(2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87585712
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
CID 158231290

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate (CID 10982826) is [(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)CCC(O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate?
The InChIKey is UBBZNQCQXQPUII-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26O5S/c1-19-12-14-23(15-13-19)30(27,28)29-18-22(25)16-17-24(26,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,25-26H,16-18H2,1H3/t22-/m0/s1.
What are the key properties of [(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate?
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate has a molecular weight of 426.53 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10982826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).