(2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate

C12H15NO5S — CID 175294214

IUPAC(2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate
SMILESO=C1CCCCCN1OS(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C12H15NO5S/c14-10-5-4-6-11(9-10)19(16,17)18-13-8-3-1-2-7-12(13)15/h4-6,9,14H,1-3,7-8H2
InChIKeyMUCRJZKXRWITBB-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.42
Rot. Bonds3

About (2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate

(2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate (PubChem CID 175294214) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate.

Molecular Properties

Compound Name(2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate
PubChem CID175294214
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate
SMILESO=C1CCCCCN1OS(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C12H15NO5S/c14-10-5-4-6-11(9-10)19(16,17)18-13-8-3-1-2-7-12(13)15/h4-6,9,14H,1-3,7-8H2
InChIKeyMUCRJZKXRWITBB-UHFFFAOYSA-N
XLogP1.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate?
The IUPAC name of (2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate (CID 175294214) is (2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate.
What is the SMILES notation for (2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate?
The canonical SMILES for (2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate is O=C1CCCCCN1OS(=O)(=O)c1cccc(O)c1.
What is the InChIKey of (2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate?
The InChIKey is MUCRJZKXRWITBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-10-5-4-6-11(9-10)19(16,17)18-13-8-3-1-2-7-12(13)15/h4-6,9,14H,1-3,7-8H2.
What are the key properties of (2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate?
(2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate has a molecular weight of 285.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-1-yl) 3-hydroxybenzenesulfonate is sourced from PubChem (CID 175294214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).