(2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol

C26H30O6S — CID 42598085

IUPAC(2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol
SMILESCc1ccc(S(=O)(=O)[C@H](CO)[C@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C26H30O6S/c1-20-12-14-23(15-13-20)33(29,30)25(16-27)26(32-18-22-10-6-3-7-11-22)24(28)19-31-17-21-8-4-2-5-9-21/h2-15,24-28H,16-19H2,1H3/t24-,25-,26-/m1/s1
InChIKeyQHJJTYOWCXRJHX-TWJOJJKGSA-N
MW470.59 g/mol
LogP3.29
Rot. Bonds12

About (2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol

(2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol (PubChem CID 42598085) has the molecular formula C26H30O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is (2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol
PubChem CID42598085
Molecular FormulaC26H30O6S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC Name(2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol
SMILESCc1ccc(S(=O)(=O)[C@H](CO)[C@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C26H30O6S/c1-20-12-14-23(15-13-20)33(29,30)25(16-27)26(32-18-22-10-6-3-7-11-22)24(28)19-31-17-21-8-4-2-5-9-21/h2-15,24-28H,16-19H2,1H3/t24-,25-,26-/m1/s1
InChIKeyQHJJTYOWCXRJHX-TWJOJJKGSA-N
XLogP3.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
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(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56676499
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate
CID 11124519
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CID 11190520
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
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4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol
CID 135060993

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol?
The IUPAC name of (2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol (CID 42598085) is (2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol?
The canonical SMILES for (2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol is Cc1ccc(S(=O)(=O)[C@H](CO)[C@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)cc1.
What is the InChIKey of (2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol?
The InChIKey is QHJJTYOWCXRJHX-TWJOJJKGSA-N. The full InChI is InChI=1S/C26H30O6S/c1-20-12-14-23(15-13-20)33(29,30)25(16-27)26(32-18-22-10-6-3-7-11-22)24(28)19-31-17-21-8-4-2-5-9-21/h2-15,24-28H,16-19H2,1H3/t24-,25-,26-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol?
(2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol has a molecular weight of 470.59 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol is sourced from PubChem (CID 42598085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).