sodium 6-pyren-1-ylhexyl sulfate

C22H21NaO4S — CID 102349931

IUPACsodium 6-pyren-1-ylhexyl sulfate
SMILESO=S(=O)([O-])OCCCCCCc1ccc2ccc3cccc4ccc1c2c34.[Na+]
InChIInChI=1S/C22H22O4S.Na/c23-27(24,25)26-15-4-2-1-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)22(19)21(17)18;/h5,7-14H,1-4,6,15H2,(H,23,24,25);/q;+1/p-1
InChIKeyJNSMUFDOEFQIKV-UHFFFAOYSA-M
MW404.46 g/mol
LogP2.17
Rot. Bonds8

About sodium 6-pyren-1-ylhexyl sulfate

sodium 6-pyren-1-ylhexyl sulfate (PubChem CID 102349931) has the molecular formula C22H21NaO4S and a molecular weight of 404.46 g/mol. Its IUPAC name is sodium 6-pyren-1-ylhexyl sulfate.

Molecular Properties

Compound Namesodium 6-pyren-1-ylhexyl sulfate
PubChem CID102349931
Molecular FormulaC22H21NaO4S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Namesodium 6-pyren-1-ylhexyl sulfate
SMILESO=S(=O)([O-])OCCCCCCc1ccc2ccc3cccc4ccc1c2c34.[Na+]
InChIInChI=1S/C22H22O4S.Na/c23-27(24,25)26-15-4-2-1-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)22(19)21(17)18;/h5,7-14H,1-4,6,15H2,(H,23,24,25);/q;+1/p-1
InChIKeyJNSMUFDOEFQIKV-UHFFFAOYSA-M
XLogP2.17
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

12-pyren-1-yldodecyl methanesulfonate
CID 54472253
3-pyren-1-ylpropyl methanesulfonate
CID 11348336
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1-hexadecylpyrene
CID 12966317
dichloro-methyl-(6-pyren-1-ylhexoxy)silane
CID 90087843
(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol
CID 11531820
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214
1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene
CID 3082705
(2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate
CID 4673166

Frequently Asked Questions

What is the IUPAC name of sodium 6-pyren-1-ylhexyl sulfate?
The IUPAC name of sodium 6-pyren-1-ylhexyl sulfate (CID 102349931) is sodium 6-pyren-1-ylhexyl sulfate.
What is the SMILES notation for sodium 6-pyren-1-ylhexyl sulfate?
The canonical SMILES for sodium 6-pyren-1-ylhexyl sulfate is O=S(=O)([O-])OCCCCCCc1ccc2ccc3cccc4ccc1c2c34.[Na+].
What is the InChIKey of sodium 6-pyren-1-ylhexyl sulfate?
The InChIKey is JNSMUFDOEFQIKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22O4S.Na/c23-27(24,25)26-15-4-2-1-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)22(19)21(17)18;/h5,7-14H,1-4,6,15H2,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 6-pyren-1-ylhexyl sulfate?
sodium 6-pyren-1-ylhexyl sulfate has a molecular weight of 404.46 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-pyren-1-ylhexyl sulfate is sourced from PubChem (CID 102349931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).