sodium coronen-1-yl sulfate

C24H11NaO4S — CID 141058830

IUPACsodium coronen-1-yl sulfate
SMILESO=S(=O)([O-])Oc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.[Na+]
InChIInChI=1S/C24H12O4S.Na/c25-29(26,27)28-18-11-16-8-7-14-4-2-12-1-3-13-5-6-15-9-10-17(18)24-22(15)20(13)19(12)21(14)23(16)24;/h1-11H,(H,25,26,27);/q;+1/p-1
InChIKeySUJDSKGQCOJXMR-UHFFFAOYSA-M
MW418.41 g/mol
LogP2.76
Rot. Bonds2

About sodium coronen-1-yl sulfate

sodium coronen-1-yl sulfate (PubChem CID 141058830) has the molecular formula C24H11NaO4S and a molecular weight of 418.41 g/mol. Its IUPAC name is sodium coronen-1-yl sulfate.

Molecular Properties

Compound Namesodium coronen-1-yl sulfate
PubChem CID141058830
Molecular FormulaC24H11NaO4S
Molecular Weight418.41 g/mol
Exact Mass418.03
IUPAC Namesodium coronen-1-yl sulfate
SMILESO=S(=O)([O-])Oc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.[Na+]
InChIInChI=1S/C24H12O4S.Na/c25-29(26,27)28-18-11-16-8-7-14-4-2-12-1-3-13-5-6-15-9-10-17(18)24-22(15)20(13)19(12)21(14)23(16)24;/h1-11H,(H,25,26,27);/q;+1/p-1
InChIKeySUJDSKGQCOJXMR-UHFFFAOYSA-M
XLogP2.76
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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

coronen-1-yl hydrogen sulfate
CID 141058831
disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate
CID 66863421
(1-sulfooxypyren-2-yl) hydrogen sulfate
CID 91271248
disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate
CID 59054156
sodium (4-chloro-2-methylphenyl) sulfate
CID 169436162
2-fluorohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
CID 102112728
1-dodecoxycoronene
CID 137441070
sodium (2-aminonaphthalen-1-yl) sulfate
CID 175508188
sodium 6-pyren-1-ylhexyl sulfate
CID 102349931
sodium phenyl sulfate
CID 23678346
lithium;coronene;hydride
CID 174462222
coronene
CID 9115

Frequently Asked Questions

What is the IUPAC name of sodium coronen-1-yl sulfate?
The IUPAC name of sodium coronen-1-yl sulfate (CID 141058830) is sodium coronen-1-yl sulfate.
What is the SMILES notation for sodium coronen-1-yl sulfate?
The canonical SMILES for sodium coronen-1-yl sulfate is O=S(=O)([O-])Oc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.[Na+].
What is the InChIKey of sodium coronen-1-yl sulfate?
The InChIKey is SUJDSKGQCOJXMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H12O4S.Na/c25-29(26,27)28-18-11-16-8-7-14-4-2-12-1-3-13-5-6-15-9-10-17(18)24-22(15)20(13)19(12)21(14)23(16)24;/h1-11H,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium coronen-1-yl sulfate?
sodium coronen-1-yl sulfate has a molecular weight of 418.41 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium coronen-1-yl sulfate is sourced from PubChem (CID 141058830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).