[(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate

C14H19NO3S — CID 15370342

IUPAC[(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate
SMILESC=CCC/C(CCc1ccccc1)=N\OS(C)(=O)=O
InChIInChI=1S/C14H19NO3S/c1-3-4-10-14(15-18-19(2,16)17)12-11-13-8-6-5-7-9-13/h3,5-9H,1,4,10-12H2,2H3/b15-14+
InChIKeyPHODQIXJCKGDLH-CCEZHUSRSA-N
MW281.38 g/mol
LogP2.92
Rot. Bonds8

About [(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate

[(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate (PubChem CID 15370342) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is [(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate.

Molecular Properties

Compound Name[(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate
PubChem CID15370342
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name[(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate
SMILESC=CCC/C(CCc1ccccc1)=N\OS(C)(=O)=O
InChIInChI=1S/C14H19NO3S/c1-3-4-10-14(15-18-19(2,16)17)12-11-13-8-6-5-7-9-13/h3,5-9H,1,4,10-12H2,2H3/b15-14+
InChIKeyPHODQIXJCKGDLH-CCEZHUSRSA-N
XLogP2.92
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-phenylhept-6-en-3-ylideneamino] acetate
CID 101154947
2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile
CID 177463289
[(E)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] acetate
CID 11184901
[(Z)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] acetate
CID 101154943
methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate
CID 11311896
[(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate
CID 102207798
[(Z)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] 2-methoxyacetate
CID 11738218
but-3-enylbenzene;silver
CID 174999453
prop-2-enyl 2-phenylethanesulfonate
CID 174551127
(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid
CID 101391399
but-3-enyl 3-phenylpropan(18O)oate
CID 11424293
4-phenylbutan-2-one;prop-1-ene
CID 166128425

Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate?
The IUPAC name of [(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate (CID 15370342) is [(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate.
What is the SMILES notation for [(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate?
The canonical SMILES for [(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate is C=CCC/C(CCc1ccccc1)=N\OS(C)(=O)=O.
What is the InChIKey of [(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate?
The InChIKey is PHODQIXJCKGDLH-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-4-10-14(15-18-19(2,16)17)12-11-13-8-6-5-7-9-13/h3,5-9H,1,4,10-12H2,2H3/b15-14+.
What are the key properties of [(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate?
[(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate has a molecular weight of 281.38 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate is sourced from PubChem (CID 15370342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).