prop-2-enyl hydrogen sulfate;tetradecane

C17H36O4S — CID 87113909

IUPACprop-2-enyl hydrogen sulfate;tetradecane
SMILESC=CCOS(=O)(=O)O.CCCCCCCCCCCCCC
InChIInChI=1S/C14H30.C3H6O4S/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2-3-7-8(4,5)6/h3-14H2,1-2H3;2H,1,3H2,(H,4,5,6)
InChIKeyRHQZDDPWZHQLKC-UHFFFAOYSA-N
MW336.54 g/mol
LogP5.70
Rot. Bonds14

About prop-2-enyl hydrogen sulfate;tetradecane

prop-2-enyl hydrogen sulfate;tetradecane (PubChem CID 87113909) has the molecular formula C17H36O4S and a molecular weight of 336.54 g/mol. Its IUPAC name is prop-2-enyl hydrogen sulfate;tetradecane.

Molecular Properties

Compound Nameprop-2-enyl hydrogen sulfate;tetradecane
PubChem CID87113909
Molecular FormulaC17H36O4S
Molecular Weight336.54 g/mol
Exact Mass336.23
IUPAC Nameprop-2-enyl hydrogen sulfate;tetradecane
SMILESC=CCOS(=O)(=O)O.CCCCCCCCCCCCCC
InChIInChI=1S/C14H30.C3H6O4S/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2-3-7-8(4,5)6/h3-14H2,1-2H3;2H,1,3H2,(H,4,5,6)
InChIKeyRHQZDDPWZHQLKC-UHFFFAOYSA-N
XLogP5.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
CID 174806499
CID 87404163
CID 87404163
sulfuric acid;tridecane
CID 91872702
sodium;dodecane;3-prop-2-enoxyprop-1-ene;sulfuric acid
CID 174547784
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;heptane
CID 175360663
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl hydrogen sulfate;tetradecane?
The IUPAC name of prop-2-enyl hydrogen sulfate;tetradecane (CID 87113909) is prop-2-enyl hydrogen sulfate;tetradecane.
What is the SMILES notation for prop-2-enyl hydrogen sulfate;tetradecane?
The canonical SMILES for prop-2-enyl hydrogen sulfate;tetradecane is C=CCOS(=O)(=O)O.CCCCCCCCCCCCCC.
What is the InChIKey of prop-2-enyl hydrogen sulfate;tetradecane?
The InChIKey is RHQZDDPWZHQLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30.C3H6O4S/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2-3-7-8(4,5)6/h3-14H2,1-2H3;2H,1,3H2,(H,4,5,6).
What are the key properties of prop-2-enyl hydrogen sulfate;tetradecane?
prop-2-enyl hydrogen sulfate;tetradecane has a molecular weight of 336.54 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl hydrogen sulfate;tetradecane is sourced from PubChem (CID 87113909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).