2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol

C21H26O6S — CID 134884986

IUPAC2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol
SMILESCOc1ccc(C(O)C(CCC2(C)OCCO2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H26O6S/c1-21(26-14-15-27-21)13-12-19(28(23,24)18-6-4-3-5-7-18)20(22)16-8-10-17(25-2)11-9-16/h3-11,19-20,22H,12-15H2,1-2H3
InChIKeyPMVOEUHRWRNDEH-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.11
Rot. Bonds8

About 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol

2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol (PubChem CID 134884986) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol
PubChem CID134884986
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol
SMILESCOc1ccc(C(O)C(CCC2(C)OCCO2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H26O6S/c1-21(26-14-15-27-21)13-12-19(28(23,24)18-6-4-3-5-7-18)20(22)16-8-10-17(25-2)11-9-16/h3-11,19-20,22H,12-15H2,1-2H3
InChIKeyPMVOEUHRWRNDEH-UHFFFAOYSA-N
XLogP3.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol (CID 134884986) is 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol is COc1ccc(C(O)C(CCC2(C)OCCO2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol?
The InChIKey is PMVOEUHRWRNDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6S/c1-21(26-14-15-27-21)13-12-19(28(23,24)18-6-4-3-5-7-18)20(22)16-8-10-17(25-2)11-9-16/h3-11,19-20,22H,12-15H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol?
2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol has a molecular weight of 406.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(4-methoxyphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol is sourced from PubChem (CID 134884986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).