(2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol

C13H18O4S — CID 102471470

IUPAC(2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol
SMILESCc1ccc(S(=O)(=O)C[C@@H]2OCCC[C@H]2O)cc1
InChIInChI=1S/C13H18O4S/c1-10-4-6-11(7-5-10)18(15,16)9-13-12(14)3-2-8-17-13/h4-7,12-14H,2-3,8-9H2,1H3/t12-,13+/m1/s1
InChIKeyFZFROMVINFQPPX-OLZOCXBDSA-N
MW270.35 g/mol
LogP1.31
Rot. Bonds3

About (2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol

(2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol (PubChem CID 102471470) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol
PubChem CID102471470
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol
SMILESCc1ccc(S(=O)(=O)C[C@@H]2OCCC[C@H]2O)cc1
InChIInChI=1S/C13H18O4S/c1-10-4-6-11(7-5-10)18(15,16)9-13-12(14)3-2-8-17-13/h4-7,12-14H,2-3,8-9H2,1H3/t12-,13+/m1/s1
InChIKeyFZFROMVINFQPPX-OLZOCXBDSA-N
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-methyl-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258403
2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258413
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
(1R,2R)-2-hydroxycyclohexyl 4-methylbenzenesulfonate
CID 10934531
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
(2R,3S,4S,5S,6R)-2-(Benzylthio)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 53324146
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
2-Phenylethyl alpha-D-mannopyranosyl sulfone
CID 51351561

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol?
The IUPAC name of (2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol (CID 102471470) is (2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol.
What is the SMILES notation for (2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol?
The canonical SMILES for (2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol is Cc1ccc(S(=O)(=O)C[C@@H]2OCCC[C@H]2O)cc1.
What is the InChIKey of (2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol?
The InChIKey is FZFROMVINFQPPX-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10-4-6-11(7-5-10)18(15,16)9-13-12(14)3-2-8-17-13/h4-7,12-14H,2-3,8-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol?
(2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol has a molecular weight of 270.35 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol is sourced from PubChem (CID 102471470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).