7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate

C20H16O4S — CID 154699657

IUPAC7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate
SMILESO=S(=O)(O)OC1CCCc2c1cc1ccc3cccc4ccc2c1c34
InChIInChI=1S/C20H16O4S/c21-25(22,23)24-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18H,2,5-6H2,(H,21,22,23)
InChIKeyHUTQGIULASXZMJ-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.78
Rot. Bonds2

About 7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate

7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate (PubChem CID 154699657) has the molecular formula C20H16O4S and a molecular weight of 352.41 g/mol. Its IUPAC name is 7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate.

Molecular Properties

Compound Name7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate
PubChem CID154699657
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC Name7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate
SMILESO=S(=O)(O)OC1CCCc2c1cc1ccc3cccc4ccc2c1c34
InChIInChI=1S/C20H16O4S/c21-25(22,23)24-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18H,2,5-6H2,(H,21,22,23)
InChIKeyHUTQGIULASXZMJ-UHFFFAOYSA-N
XLogP4.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Benzo(a)pyrene-7,8-dihydrodiol
CID 25892
Benzo(a)pyrene-6-methanol
CID 30544
7-Hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
CID 97714
1-(1-Pyrenyl)ethanol
CID 119118
1-Sulfooxymethylpyrene
CID 131320
Amediplase
CID 154656
BENZO(a)PYRENE-4,5-DIOL, 4,5-DIHYDRO-, cis-
CID 40086
4,5-Dihydro-4,5-dihydroxybenzo(a)pyrene
CID 34292
Benzo(a)pyrene-cis-7,8-dihydrodiol
CID 9543349
Dibenzo(def,mno)chrysene-6-methanol
CID 149704
Benzo(a)pyrene-9,10-dihydrodiol
CID 32736
(-)-trans-7,8-Dihydroxy-7,8-dihydrobenzo[a]pyrene
CID 104889

Frequently Asked Questions

What is the IUPAC name of 7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate?
The IUPAC name of 7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate (CID 154699657) is 7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate.
What is the SMILES notation for 7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate?
The canonical SMILES for 7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate is O=S(=O)(O)OC1CCCc2c1cc1ccc3cccc4ccc2c1c34.
What is the InChIKey of 7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate?
The InChIKey is HUTQGIULASXZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S/c21-25(22,23)24-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18H,2,5-6H2,(H,21,22,23).
What are the key properties of 7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate?
7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate has a molecular weight of 352.41 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate is sourced from PubChem (CID 154699657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).