[(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate

C14H17NO5S — CID 141428672

IUPAC[(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)O/C2=C/CCCCCC2)c1
InChIInChI=1S/C14H17NO5S/c16-15(17)12-7-6-10-14(11-12)21(18,19)20-13-8-4-2-1-3-5-9-13/h6-8,10-11H,1-5,9H2/b13-8+
InChIKeyWFUBHKCUDROLOP-MDWZMJQESA-N
MW311.36 g/mol
LogP3.54
Rot. Bonds4

About [(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate

[(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate (PubChem CID 141428672) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is [(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate
PubChem CID141428672
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name[(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)O/C2=C/CCCCCC2)c1
InChIInChI=1S/C14H17NO5S/c16-15(17)12-7-6-10-14(11-12)21(18,19)20-13-8-4-2-1-3-5-9-13/h6-8,10-11H,1-5,9H2/b13-8+
InChIKeyWFUBHKCUDROLOP-MDWZMJQESA-N
XLogP3.54
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
silver 3-nitrobenzenesulfonate
CID 139842266
3-nitrobenzenesulfonic acid
CID 7387
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
azane;3-nitrobenzenesulfonic acid
CID 158094440
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
phenacyl 3-nitrobenzenesulfonate
CID 71336544
(3-bromophenyl)methyl 3-nitrobenzenesulfonate
CID 71320274

Frequently Asked Questions

What is the IUPAC name of [(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate?
The IUPAC name of [(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate (CID 141428672) is [(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate?
The canonical SMILES for [(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate is O=[N+]([O-])c1cccc(S(=O)(=O)O/C2=C/CCCCCC2)c1.
What is the InChIKey of [(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate?
The InChIKey is WFUBHKCUDROLOP-MDWZMJQESA-N. The full InChI is InChI=1S/C14H17NO5S/c16-15(17)12-7-6-10-14(11-12)21(18,19)20-13-8-4-2-1-3-5-9-13/h6-8,10-11H,1-5,9H2/b13-8+.
What are the key properties of [(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate?
[(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate has a molecular weight of 311.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 141428672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).