2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane

C16H24O4S — CID 23310784

IUPAC2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane
SMILESCC(CCOC1CCCCO1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-14(10-12-20-16-9-5-6-11-19-16)13-21(17,18)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3
InChIKeyOBGFELJQHFIYMU-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.03
Rot. Bonds7

About 2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane

2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane (PubChem CID 23310784) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane
PubChem CID23310784
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane
SMILESCC(CCOC1CCCCO1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-14(10-12-20-16-9-5-6-11-19-16)13-21(17,18)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3
InChIKeyOBGFELJQHFIYMU-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane?
The IUPAC name of 2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane (CID 23310784) is 2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane.
What is the SMILES notation for 2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane?
The canonical SMILES for 2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane is CC(CCOC1CCCCO1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane?
The InChIKey is OBGFELJQHFIYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-14(10-12-20-16-9-5-6-11-19-16)13-21(17,18)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3.
What are the key properties of 2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane?
2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane has a molecular weight of 312.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)-3-methylbutoxy]oxane is sourced from PubChem (CID 23310784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).