[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate

C8H11NO5S — CID 121277244

IUPAC[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate
SMILESC=C/C(=C\C=C(/C)[N+](=O)[O-])OS(C)(=O)=O
InChIInChI=1S/C8H11NO5S/c1-4-8(14-15(3,12)13)6-5-7(2)9(10)11/h4-6H,1H2,2-3H3/b7-5+,8-6+
InChIKeyXENXBABASJCMQX-KQQUZDAGSA-N
MW233.24 g/mol
LogP1.21
Rot. Bonds5

About [(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate

[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate (PubChem CID 121277244) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is [(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate
PubChem CID121277244
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate
SMILESC=C/C(=C\C=C(/C)[N+](=O)[O-])OS(C)(=O)=O
InChIInChI=1S/C8H11NO5S/c1-4-8(14-15(3,12)13)6-5-7(2)9(10)11/h4-6H,1H2,2-3H3/b7-5+,8-6+
InChIKeyXENXBABASJCMQX-KQQUZDAGSA-N
XLogP1.21
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene
CID 87160514
ethane;ethene;(E)-2-nitrobut-2-ene;prop-1-ene
CID 143371812
prop-1-en-2-yl methanesulfonate
CID 11240509
2-nitrobuta-1,3-diene
CID 12591973
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate
CID 139528057
[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate
CID 176952303
1-[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl]-4-[(Z)-prop-1-enyl]pyrazole
CID 145381557
(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane
CID 142091501
(3E,5E,7E,9E)-3,10-dimethoxy-6,7-dimethyldodeca-1,3,5,7,9,11-hexaene
CID 155039162
4-methyl-2-nitropenta-1,3-diene
CID 143291767
but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
CID 159903560

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate?
The IUPAC name of [(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate (CID 121277244) is [(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate.
What is the SMILES notation for [(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate?
The canonical SMILES for [(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate is C=C/C(=C\C=C(/C)[N+](=O)[O-])OS(C)(=O)=O.
What is the InChIKey of [(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate?
The InChIKey is XENXBABASJCMQX-KQQUZDAGSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-4-8(14-15(3,12)13)6-5-7(2)9(10)11/h4-6H,1H2,2-3H3/b7-5+,8-6+.
What are the key properties of [(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate?
[(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate has a molecular weight of 233.24 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-6-nitrohepta-1,3,5-trien-3-yl] methanesulfonate is sourced from PubChem (CID 121277244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).