[1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate

C13H17NO3S — CID 139841463

IUPAC[1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate
SMILESC=C(C)c1ccccc1C(CC)=NOS(C)(=O)=O
InChIInChI=1S/C13H17NO3S/c1-5-13(14-17-18(4,15)16)12-9-7-6-8-11(12)10(2)3/h6-9H,2,5H2,1,3-4H3
InChIKeyNHNGPFVIGJSLRC-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.81
Rot. Bonds5

About [1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate

[1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate (PubChem CID 139841463) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is [1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate.

Molecular Properties

Compound Name[1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate
PubChem CID139841463
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name[1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate
SMILESC=C(C)c1ccccc1C(CC)=NOS(C)(=O)=O
InChIInChI=1S/C13H17NO3S/c1-5-13(14-17-18(4,15)16)12-9-7-6-8-11(12)10(2)3/h6-9H,2,5H2,1,3-4H3
InChIKeyNHNGPFVIGJSLRC-UHFFFAOYSA-N
XLogP2.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1-phenylheptylidene)methanesulfonohydrazide
CID 5333778
N'-(1-phenylethylidene)methanesulfonohydrazide
CID 5339778
N'-(1-phenylpropylidene)methanesulfonohydrazide
CID 5333653
(E)-1-(o-tolyl)ethan-1-one oxime
CID 9601312
N-(diphenylmethylene)methanesulfonamide
CID 13140019
3-Phenyl-4,5-dihydro-1,2-thiazole 1,1-dioxide
CID 49817463
(NZ)-N-[(E)-1-(4-fluorophenyl)-3-phenylbut-2-enylidene]methanesulfonamide
CID 176435060
N'-(1-methyl-3-phenylpropylidene)methanesulfonohydrazide
CID 5333769
N-[(Z)-1-phenylbutan-2-ylideneamino]methanesulfonamide
CID 5333929
(NE,R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 10900242
[(E)-2,3-dihydroinden-1-ylideneamino] methanesulfonate
CID 10933148
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289

Frequently Asked Questions

What is the IUPAC name of [1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate?
The IUPAC name of [1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate (CID 139841463) is [1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate.
What is the SMILES notation for [1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate?
The canonical SMILES for [1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate is C=C(C)c1ccccc1C(CC)=NOS(C)(=O)=O.
What is the InChIKey of [1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate?
The InChIKey is NHNGPFVIGJSLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-5-13(14-17-18(4,15)16)12-9-7-6-8-11(12)10(2)3/h6-9H,2,5H2,1,3-4H3.
What are the key properties of [1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate?
[1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate has a molecular weight of 267.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-prop-1-en-2-ylphenyl)propylideneamino] methanesulfonate is sourced from PubChem (CID 139841463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).