3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate

C23H37NO5S — CID 57157085

IUPAC3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate
SMILESCCCCCCCCCCCCCCS(=O)(=O)OCC=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-30(27,28)29-20-16-18-22-17-13-14-19-23(22)24(25)26/h13-14,16-19H,2-12,15,20-21H2,1H3
InChIKeyXBIRWHJFJIXYCC-UHFFFAOYSA-N
MW439.62 g/mol
LogP6.66
Rot. Bonds18

About 3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate

3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate (PubChem CID 57157085) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is 3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate.

Molecular Properties

Compound Name3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate
PubChem CID57157085
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Name3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate
SMILESCCCCCCCCCCCCCCS(=O)(=O)OCC=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-30(27,28)29-20-16-18-22-17-13-14-19-23(22)24(25)26/h13-14,16-19H,2-12,15,20-21H2,1H3
InChIKeyXBIRWHJFJIXYCC-UHFFFAOYSA-N
XLogP6.66
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
heptyl 2-nitrobenzenesulfonate
CID 19702404
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine
CID 21188853
4-butylsulfonyloxybut-2-enyl butane-1-sulfonate
CID 134583948
2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid
CID 122039439
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
2-[3-(2-nitrophenyl)prop-2-enyl-propylamino]ethanol
CID 2845788
N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2938761

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate?
The IUPAC name of 3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate (CID 57157085) is 3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate.
What is the SMILES notation for 3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate?
The canonical SMILES for 3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate is CCCCCCCCCCCCCCS(=O)(=O)OCC=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate?
The InChIKey is XBIRWHJFJIXYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-30(27,28)29-20-16-18-22-17-13-14-19-23(22)24(25)26/h13-14,16-19H,2-12,15,20-21H2,1H3.
What are the key properties of 3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate?
3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate has a molecular weight of 439.62 g/mol, XLogP of 6.66, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate is sourced from PubChem (CID 57157085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).