1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol

C18H23NO4S — CID 2843020

IUPAC1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)CS(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C18H23NO4S/c1-18(2,3)14-7-9-16(10-8-14)23-12-15(20)13-24(21,22)17-6-4-5-11-19-17/h4-11,15,20H,12-13H2,1-3H3
InChIKeyBPAVGRICVDIEBC-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.59
Rot. Bonds6

About 1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol

1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol (PubChem CID 2843020) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol
PubChem CID2843020
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)CS(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C18H23NO4S/c1-18(2,3)14-7-9-16(10-8-14)23-12-15(20)13-24(21,22)17-6-4-5-11-19-17/h4-11,15,20H,12-13H2,1-3H3
InChIKeyBPAVGRICVDIEBC-UHFFFAOYSA-N
XLogP2.59
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol (CID 2843020) is 1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol is CC(C)(C)c1ccc(OCC(O)CS(=O)(=O)c2ccccn2)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol?
The InChIKey is BPAVGRICVDIEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-18(2,3)14-7-9-16(10-8-14)23-12-15(20)13-24(21,22)17-6-4-5-11-19-17/h4-11,15,20H,12-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol?
1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol has a molecular weight of 349.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-pyridin-2-ylsulfonylpropan-2-ol is sourced from PubChem (CID 2843020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).