4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol

C13H19NO4S — CID 70773750

IUPAC4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol
SMILESO=S(=O)(CCN1CCOCC(O)C1)c1ccccc1
InChIInChI=1S/C13H19NO4S/c15-12-10-14(6-8-18-11-12)7-9-19(16,17)13-4-2-1-3-5-13/h1-5,12,15H,6-11H2
InChIKeyLBOQMVHUVHRHTJ-UHFFFAOYSA-N
MW285.36 g/mol
LogP0.15
Rot. Bonds4

About 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol

4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol (PubChem CID 70773750) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol
PubChem CID70773750
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol
SMILESO=S(=O)(CCN1CCOCC(O)C1)c1ccccc1
InChIInChI=1S/C13H19NO4S/c15-12-10-14(6-8-18-11-12)7-9-19(16,17)13-4-2-1-3-5-13/h1-5,12,15H,6-11H2
InChIKeyLBOQMVHUVHRHTJ-UHFFFAOYSA-N
XLogP0.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol (CID 70773750) is 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol is O=S(=O)(CCN1CCOCC(O)C1)c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol?
The InChIKey is LBOQMVHUVHRHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c15-12-10-14(6-8-18-11-12)7-9-19(16,17)13-4-2-1-3-5-13/h1-5,12,15H,6-11H2.
What are the key properties of 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol?
4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol has a molecular weight of 285.36 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70773750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).