2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane

C18H28O4S — CID 13267313

IUPAC2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane
SMILESCCCC(C(C)C1CCCC(OC)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O4S/c1-4-9-17(23(19,20)15-10-6-5-7-11-15)14(2)16-12-8-13-18(21-3)22-16/h5-7,10-11,14,16-18H,4,8-9,12-13H2,1-3H3
InChIKeyVKKJIIGHSAKOPS-UHFFFAOYSA-N
MW340.48 g/mol
LogP3.81
Rot. Bonds7

About 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane

2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane (PubChem CID 13267313) has the molecular formula C18H28O4S and a molecular weight of 340.48 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane
PubChem CID13267313
Molecular FormulaC18H28O4S
Molecular Weight340.48 g/mol
Exact Mass340.17
IUPAC Name2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane
SMILESCCCC(C(C)C1CCCC(OC)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O4S/c1-4-9-17(23(19,20)15-10-6-5-7-11-15)14(2)16-12-8-13-18(21-3)22-16/h5-7,10-11,14,16-18H,4,8-9,12-13H2,1-3H3
InChIKeyVKKJIIGHSAKOPS-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane?
The IUPAC name of 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane (CID 13267313) is 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane.
What is the SMILES notation for 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane?
The canonical SMILES for 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane is CCCC(C(C)C1CCCC(OC)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane?
The InChIKey is VKKJIIGHSAKOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-4-9-17(23(19,20)15-10-6-5-7-11-15)14(2)16-12-8-13-18(21-3)22-16/h5-7,10-11,14,16-18H,4,8-9,12-13H2,1-3H3.
What are the key properties of 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane?
2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane has a molecular weight of 340.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)hexan-2-yl]-6-methoxyoxane is sourced from PubChem (CID 13267313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).