2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate

C16H21NO6S — CID 123624945

IUPAC2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCO[C@H]2CCC=CCCC2)cc1
InChIInChI=1S/C16H21NO6S/c18-17(19)14-8-10-16(11-9-14)24(20,21)23-13-12-22-15-6-4-2-1-3-5-7-15/h1-2,8-11,15H,3-7,12-13H2/t15-/m0/s1
InChIKeyOGFDPLCYPPSFSW-HNNXBMFYSA-N
MW355.41 g/mol
LogP3.21
Rot. Bonds7

About 2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate

2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate (PubChem CID 123624945) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate
PubChem CID123624945
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCO[C@H]2CCC=CCCC2)cc1
InChIInChI=1S/C16H21NO6S/c18-17(19)14-8-10-16(11-9-14)24(20,21)23-13-12-22-15-6-4-2-1-3-5-7-15/h1-2,8-11,15H,3-7,12-13H2/t15-/m0/s1
InChIKeyOGFDPLCYPPSFSW-HNNXBMFYSA-N
XLogP3.21
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 60964997
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
2-thiophen-2-ylethyl 4-nitrobenzenesulfonate
CID 59356725
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920
2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
CID 138731853
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
thian-4-yl 4-nitrobenzenesulfonate
CID 86076436

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate?
The IUPAC name of 2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate (CID 123624945) is 2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate?
The canonical SMILES for 2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OCCO[C@H]2CCC=CCCC2)cc1.
What is the InChIKey of 2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate?
The InChIKey is OGFDPLCYPPSFSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO6S/c18-17(19)14-8-10-16(11-9-14)24(20,21)23-13-12-22-15-6-4-2-1-3-5-7-15/h1-2,8-11,15H,3-7,12-13H2/t15-/m0/s1.
What are the key properties of 2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate?
2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate has a molecular weight of 355.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 123624945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).