(1-sulfooxypyren-2-yl) hydrogen sulfate

C16H10O8S2 — CID 91271248

IUPAC(1-sulfooxypyren-2-yl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc2ccc3cccc4ccc(c1OS(=O)(=O)O)c2c34
InChIInChI=1S/C16H10O8S2/c17-25(18,19)23-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)24-26(20,21)22/h1-8H,(H,17,18,19)(H,20,21,22)
InChIKeyZVTHHUWDNAJVKU-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.95
Rot. Bonds4

About (1-sulfooxypyren-2-yl) hydrogen sulfate

(1-sulfooxypyren-2-yl) hydrogen sulfate (PubChem CID 91271248) has the molecular formula C16H10O8S2 and a molecular weight of 394.38 g/mol. Its IUPAC name is (1-sulfooxypyren-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(1-sulfooxypyren-2-yl) hydrogen sulfate
PubChem CID91271248
Molecular FormulaC16H10O8S2
Molecular Weight394.38 g/mol
Exact Mass393.98
IUPAC Name(1-sulfooxypyren-2-yl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc2ccc3cccc4ccc(c1OS(=O)(=O)O)c2c34
InChIInChI=1S/C16H10O8S2/c17-25(18,19)23-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)24-26(20,21)22/h1-8H,(H,17,18,19)(H,20,21,22)
InChIKeyZVTHHUWDNAJVKU-UHFFFAOYSA-N
XLogP2.95
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

coronen-1-yl hydrogen sulfate
CID 141058831
2-iodopyrene-1-sulfonic acid
CID 175369133
[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate
CID 67157811
sodium coronen-1-yl sulfate
CID 141058830
ethene;pyrene-1-sulfonic acid
CID 157123261
(8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid
CID 21122756
(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
potassium 3,4,5-trisulfooxybenzoic acid
CID 54600902
[1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate
CID 18764864
pyrene-4-carbonyl chloride
CID 71349063
octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
CID 101396201
3-acetyloxypyrene-1-sulfonic acid
CID 121321398

Frequently Asked Questions

What is the IUPAC name of (1-sulfooxypyren-2-yl) hydrogen sulfate?
The IUPAC name of (1-sulfooxypyren-2-yl) hydrogen sulfate (CID 91271248) is (1-sulfooxypyren-2-yl) hydrogen sulfate.
What is the SMILES notation for (1-sulfooxypyren-2-yl) hydrogen sulfate?
The canonical SMILES for (1-sulfooxypyren-2-yl) hydrogen sulfate is O=S(=O)(O)Oc1cc2ccc3cccc4ccc(c1OS(=O)(=O)O)c2c34.
What is the InChIKey of (1-sulfooxypyren-2-yl) hydrogen sulfate?
The InChIKey is ZVTHHUWDNAJVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O8S2/c17-25(18,19)23-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)24-26(20,21)22/h1-8H,(H,17,18,19)(H,20,21,22).
What are the key properties of (1-sulfooxypyren-2-yl) hydrogen sulfate?
(1-sulfooxypyren-2-yl) hydrogen sulfate has a molecular weight of 394.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-sulfooxypyren-2-yl) hydrogen sulfate is sourced from PubChem (CID 91271248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).