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

C22H20O6S — CID 10179894

IUPAC(3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
SMILESCOc1cccc(C(O)c2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)c1
InChIInChI=1S/C22H20O6S/c1-26-16-5-3-4-15(10-16)22(23)19-12-21-20(27-13-28-21)11-18(19)14-6-8-17(9-7-14)29(2,24)25/h3-12,22-23H,13H2,1-2H3
InChIKeyIWHLESMAHIQDBU-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.58
Rot. Bonds5

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

(3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol (PubChem CID 10179894) has the molecular formula C22H20O6S and a molecular weight of 412.46 g/mol. Its IUPAC name is (3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol.

Molecular Properties

Compound Name(3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
PubChem CID10179894
Molecular FormulaC22H20O6S
Molecular Weight412.46 g/mol
Exact Mass412.10
IUPAC Name(3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
SMILESCOc1cccc(C(O)c2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)c1
InChIInChI=1S/C22H20O6S/c1-26-16-5-3-4-15(10-16)22(23)19-12-21-20(27-13-28-21)11-18(19)14-6-8-17(9-7-14)29(2,24)25/h3-12,22-23H,13H2,1-2H3
InChIKeyIWHLESMAHIQDBU-UHFFFAOYSA-N
XLogP3.58
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
CID 11269651
(3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol
CID 11222398
(3-fluorophenyl)-[2-(4-methylsulfonylphenyl)phenyl]methanol
CID 10155201
(2-ethylphenyl)-(3-methoxyphenyl)methanol
CID 63900317
(1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine
CID 122422057
6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 5135683
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110663406
(3-methoxyphenyl)-(2,4,5-trimethylphenyl)methanol
CID 64985249
5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole
CID 172909402
(4-bromo-2,5-dimethoxyphenyl)-(3-methoxyphenyl)methanol
CID 105057045
ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 68791197
(4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
CID 11338606

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol?
The IUPAC name of (3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol (CID 10179894) is (3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol.
What is the SMILES notation for (3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol?
The canonical SMILES for (3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol is COc1cccc(C(O)c2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)c1.
What is the InChIKey of (3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol?
The InChIKey is IWHLESMAHIQDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6S/c1-26-16-5-3-4-15(10-16)22(23)19-12-21-20(27-13-28-21)11-18(19)14-6-8-17(9-7-14)29(2,24)25/h3-12,22-23H,13H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol?
(3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol has a molecular weight of 412.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol is sourced from PubChem (CID 10179894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).