(1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol

C21H26O6S — CID 71192709

IUPAC(1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol
SMILESCS(=O)(=O)c1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)C2)cc1
InChIInChI=1S/C21H26O6S/c1-28(25,26)18-8-6-14(7-9-18)10-15-4-2-3-5-20(15)27-17-11-16(13-22)21(24)19(23)12-17/h2-9,16-17,19,21-24H,10-13H2,1H3/t16-,17-,19-,21-/m1/s1
InChIKeyKFBFIVUBLFZNMQ-VGUOSERISA-N
MW406.50 g/mol
LogP1.55
Rot. Bonds6

About (1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol

(1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol (PubChem CID 71192709) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is (1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol
PubChem CID71192709
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name(1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol
SMILESCS(=O)(=O)c1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)C2)cc1
InChIInChI=1S/C21H26O6S/c1-28(25,26)18-8-6-14(7-9-18)10-15-4-2-3-5-20(15)27-17-11-16(13-22)21(24)19(23)12-17/h2-9,16-17,19,21-24H,10-13H2,1H3/t16-,17-,19-,21-/m1/s1
InChIKeyKFBFIVUBLFZNMQ-VGUOSERISA-N
XLogP1.55
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol?
The IUPAC name of (1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol (CID 71192709) is (1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol?
The canonical SMILES for (1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol is CS(=O)(=O)c1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)C2)cc1.
What is the InChIKey of (1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol?
The InChIKey is KFBFIVUBLFZNMQ-VGUOSERISA-N. The full InChI is InChI=1S/C21H26O6S/c1-28(25,26)18-8-6-14(7-9-18)10-15-4-2-3-5-20(15)27-17-11-16(13-22)21(24)19(23)12-17/h2-9,16-17,19,21-24H,10-13H2,1H3/t16-,17-,19-,21-/m1/s1.
What are the key properties of (1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol?
(1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol has a molecular weight of 406.50 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol is sourced from PubChem (CID 71192709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).