ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol

C21H27NO4S — CID 142825834

IUPACethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol
SMILESCC.Cc1ccc2cccc(O)c2n1.Cc1cccc(S(=O)(=O)CCO)c1
InChIInChI=1S/C10H9NO.C9H12O3S.C2H6/c1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-8-3-2-4-9(7-8)13(11,12)6-5-10;1-2/h2-6,12H,1H3;2-4,7,10H,5-6H2,1H3;1-2H3
InChIKeyKVOICJCRWSVDCC-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.04
Rot. Bonds3

About ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol

ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol (PubChem CID 142825834) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol.

Molecular Properties

Compound Nameethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol
PubChem CID142825834
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Nameethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol
SMILESCC.Cc1ccc2cccc(O)c2n1.Cc1cccc(S(=O)(=O)CCO)c1
InChIInChI=1S/C10H9NO.C9H12O3S.C2H6/c1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-8-3-2-4-9(7-8)13(11,12)6-5-10;1-2/h2-6,12H,1H3;2-4,7,10H,5-6H2,1H3;1-2H3
InChIKeyKVOICJCRWSVDCC-UHFFFAOYSA-N
XLogP4.04
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol?
The IUPAC name of ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol (CID 142825834) is ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol.
What is the SMILES notation for ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol?
The canonical SMILES for ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol is CC.Cc1ccc2cccc(O)c2n1.Cc1cccc(S(=O)(=O)CCO)c1.
What is the InChIKey of ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol?
The InChIKey is KVOICJCRWSVDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C9H12O3S.C2H6/c1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-8-3-2-4-9(7-8)13(11,12)6-5-10;1-2/h2-6,12H,1H3;2-4,7,10H,5-6H2,1H3;1-2H3.
What are the key properties of ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol?
ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol has a molecular weight of 389.52 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-methylphenyl)sulfonylethanol;2-methylquinolin-8-ol is sourced from PubChem (CID 142825834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).