1-phenyldec-9-enyl hydrogen sulfate

C16H24O4S — CID 87475025

IUPAC1-phenyldec-9-enyl hydrogen sulfate
SMILESC=CCCCCCCCC(OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-2-3-4-5-6-7-11-14-16(20-21(17,18)19)15-12-9-8-10-13-15/h2,8-10,12-13,16H,1,3-7,11,14H2,(H,17,18,19)
InChIKeyPHSYTWVFPVQNHN-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.46
Rot. Bonds11

About 1-phenyldec-9-enyl hydrogen sulfate

1-phenyldec-9-enyl hydrogen sulfate (PubChem CID 87475025) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 1-phenyldec-9-enyl hydrogen sulfate.

Molecular Properties

Compound Name1-phenyldec-9-enyl hydrogen sulfate
PubChem CID87475025
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name1-phenyldec-9-enyl hydrogen sulfate
SMILESC=CCCCCCCCC(OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-2-3-4-5-6-7-11-14-16(20-21(17,18)19)15-12-9-8-10-13-15/h2,8-10,12-13,16H,1,3-7,11,14H2,(H,17,18,19)
InChIKeyPHSYTWVFPVQNHN-UHFFFAOYSA-N
XLogP4.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.46
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

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tridec-12-en-2-ylbenzene
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2-methyl-1-phenylnon-8-en-1-ol
CID 107010040
2-phenyldec-9-en-1-amine
CID 107010668
sodium;benzenesulfonic acid;dodec-1-ene
CID 87233475
1-(benzenesulfonyl)hept-6-enylgermane
CID 175532573
tetradec-13-en-7-ylbenzene
CID 140694824
1-bromoundec-10-enyl benzoate
CID 169432361
3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate
CID 59148495
triphenyl(undec-10-enyl)phosphanium
CID 3716115

Frequently Asked Questions

What is the IUPAC name of 1-phenyldec-9-enyl hydrogen sulfate?
The IUPAC name of 1-phenyldec-9-enyl hydrogen sulfate (CID 87475025) is 1-phenyldec-9-enyl hydrogen sulfate.
What is the SMILES notation for 1-phenyldec-9-enyl hydrogen sulfate?
The canonical SMILES for 1-phenyldec-9-enyl hydrogen sulfate is C=CCCCCCCCC(OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 1-phenyldec-9-enyl hydrogen sulfate?
The InChIKey is PHSYTWVFPVQNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-2-3-4-5-6-7-11-14-16(20-21(17,18)19)15-12-9-8-10-13-15/h2,8-10,12-13,16H,1,3-7,11,14H2,(H,17,18,19).
What are the key properties of 1-phenyldec-9-enyl hydrogen sulfate?
1-phenyldec-9-enyl hydrogen sulfate has a molecular weight of 312.43 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyldec-9-enyl hydrogen sulfate is sourced from PubChem (CID 87475025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).