coronen-1-yl hydrogen sulfate

C24H12O4S — CID 141058831

IUPACcoronen-1-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C24H12O4S/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)
InChIKeyZHXSKGOWRYZZTD-UHFFFAOYSA-N
MW396.42 g/mol
LogP6.10
Rot. Bonds2

About coronen-1-yl hydrogen sulfate

coronen-1-yl hydrogen sulfate (PubChem CID 141058831) has the molecular formula C24H12O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is coronen-1-yl hydrogen sulfate.

Molecular Properties

Compound Namecoronen-1-yl hydrogen sulfate
PubChem CID141058831
Molecular FormulaC24H12O4S
Molecular Weight396.42 g/mol
Exact Mass396.05
IUPAC Namecoronen-1-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C24H12O4S/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)
InChIKeyZHXSKGOWRYZZTD-UHFFFAOYSA-N
XLogP6.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(1-sulfooxypyren-2-yl) hydrogen sulfate
CID 91271248
sodium coronen-1-yl sulfate
CID 141058830
[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate
CID 67157811
(3,6,8-trisulfooxypyren-1-yl) octanoate
CID 173023150
potassium 3,4,5-trisulfooxybenzoic acid
CID 54600902
(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
CID 163085757
(2,5-dihydroxyphenyl) hydrogen sulfate
CID 172879978
MENADIOL DISULFATE DISODIUM SALT TRIHYDRATE
CID 126959797
(21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate
CID 170276108
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
3-acetyloxypyrene-1-sulfonic acid
CID 121321398

Frequently Asked Questions

What is the IUPAC name of coronen-1-yl hydrogen sulfate?
The IUPAC name of coronen-1-yl hydrogen sulfate (CID 141058831) is coronen-1-yl hydrogen sulfate.
What is the SMILES notation for coronen-1-yl hydrogen sulfate?
The canonical SMILES for coronen-1-yl hydrogen sulfate is O=S(=O)(O)Oc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of coronen-1-yl hydrogen sulfate?
The InChIKey is ZHXSKGOWRYZZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O4S/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).
What are the key properties of coronen-1-yl hydrogen sulfate?
coronen-1-yl hydrogen sulfate has a molecular weight of 396.42 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for coronen-1-yl hydrogen sulfate is sourced from PubChem (CID 141058831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).