2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate

C19H20BrNO8S — CID 20523087

IUPAC2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCOCC2OCCC(Br)c3cc(O)ccc32)cc1
InChIInChI=1S/C19H20BrNO8S/c20-18-7-8-28-19(16-6-3-14(22)11-17(16)18)12-27-9-10-29-30(25,26)15-4-1-13(2-5-15)21(23)24/h1-6,11,18-19,22H,7-10,12H2
InChIKeyPWZDAPULACHSKI-UHFFFAOYSA-N
MW502.34 g/mol
LogP3.62
Rot. Bonds8

About 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate

2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate (PubChem CID 20523087) has the molecular formula C19H20BrNO8S and a molecular weight of 502.34 g/mol. Its IUPAC name is 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
PubChem CID20523087
Molecular FormulaC19H20BrNO8S
Molecular Weight502.34 g/mol
Exact Mass501.01
IUPAC Name2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCOCC2OCCC(Br)c3cc(O)ccc32)cc1
InChIInChI=1S/C19H20BrNO8S/c20-18-7-8-28-19(16-6-3-14(22)11-17(16)18)12-27-9-10-29-30(25,26)15-4-1-13(2-5-15)21(23)24/h1-6,11,18-19,22H,7-10,12H2
InChIKeyPWZDAPULACHSKI-UHFFFAOYSA-N
XLogP3.62
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
CID 20522779
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158548706
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
CID 138731853
[4-[(2-methylpropan-2-yl)oxy]-3-(oxomethylidene)morpholin-2-yl]methyl 4-nitrobenzenesulfonate
CID 88523468
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
2-thiophen-2-ylethyl 4-nitrobenzenesulfonate
CID 59356725
2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate
CID 123624945
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate?
The IUPAC name of 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate (CID 20523087) is 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate?
The canonical SMILES for 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OCCOCC2OCCC(Br)c3cc(O)ccc32)cc1.
What is the InChIKey of 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate?
The InChIKey is PWZDAPULACHSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO8S/c20-18-7-8-28-19(16-6-3-14(22)11-17(16)18)12-27-9-10-29-30(25,26)15-4-1-13(2-5-15)21(23)24/h1-6,11,18-19,22H,7-10,12H2.
What are the key properties of 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate?
2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate has a molecular weight of 502.34 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 20523087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).