[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol

C21H18O5S — CID 10199910

IUPAC[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2C(O)c2ccccc2)OCO3)cc1
InChIInChI=1S/C21H18O5S/c1-27(23,24)16-9-7-14(8-10-16)17-11-19-20(26-13-25-19)12-18(17)21(22)15-5-3-2-4-6-15/h2-12,21-22H,13H2,1H3
InChIKeyBBCNXYFGSPLKMK-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.57
Rot. Bonds4

About [6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol

[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol (PubChem CID 10199910) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is [6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol.

Molecular Properties

Compound Name[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol
PubChem CID10199910
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2C(O)c2ccccc2)OCO3)cc1
InChIInChI=1S/C21H18O5S/c1-27(23,24)16-9-7-14(8-10-16)17-11-19-20(26-13-25-19)12-18(17)21(22)15-5-3-2-4-6-15/h2-12,21-22H,13H2,1H3
InChIKeyBBCNXYFGSPLKMK-UHFFFAOYSA-N
XLogP3.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol?
The IUPAC name of [6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol (CID 10199910) is [6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol.
What is the SMILES notation for [6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol?
The canonical SMILES for [6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol is CS(=O)(=O)c1ccc(-c2cc3c(cc2C(O)c2ccccc2)OCO3)cc1.
What is the InChIKey of [6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol?
The InChIKey is BBCNXYFGSPLKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5S/c1-27(23,24)16-9-7-14(8-10-16)17-11-19-20(26-13-25-19)12-18(17)21(22)15-5-3-2-4-6-15/h2-12,21-22H,13H2,1H3.
What are the key properties of [6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol?
[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol has a molecular weight of 382.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]-phenylmethanol is sourced from PubChem (CID 10199910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).