7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C16H15BrO4S — CID 19774233

IUPAC7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)C(O)C(Br)CCO2
InChIInChI=1S/C16H15BrO4S/c17-14-8-9-21-15-7-6-12(10-13(15)16(14)18)22(19,20)11-4-2-1-3-5-11/h1-7,10,14,16,18H,8-9H2
InChIKeyMOCPSJSBVYHMSP-UHFFFAOYSA-N
MW383.26 g/mol
LogP3.10
Rot. Bonds2

About 7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 19774233) has the molecular formula C16H15BrO4S and a molecular weight of 383.26 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID19774233
Molecular FormulaC16H15BrO4S
Molecular Weight383.26 g/mol
Exact Mass381.99
IUPAC Name7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)C(O)C(Br)CCO2
InChIInChI=1S/C16H15BrO4S/c17-14-8-9-21-15-7-6-12(10-13(15)16(14)18)22(19,20)11-4-2-1-3-5-11/h1-7,10,14,16,18H,8-9H2
InChIKeyMOCPSJSBVYHMSP-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of 7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 19774233) is 7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for 7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for 7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is O=S(=O)(c1ccccc1)c1ccc2c(c1)C(O)C(Br)CCO2.
What is the InChIKey of 7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is MOCPSJSBVYHMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4S/c17-14-8-9-21-15-7-6-12(10-13(15)16(14)18)22(19,20)11-4-2-1-3-5-11/h1-7,10,14,16,18H,8-9H2.
What are the key properties of 7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 383.26 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 19774233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).