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

C20H16O4S — CID 154699584

IUPAC7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate
SMILESO=S(=O)(O)OC1CCCc2cc3ccc4cccc5ccc(c21)c3c45
InChIInChI=1S/C20H16O4S/c21-25(22,23)24-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1,3-4,7-11,17H,2,5-6H2,(H,21,22,23)
InChIKeyFBIRPHVNSAZLJA-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.78
Rot. Bonds2

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

7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate (PubChem CID 154699584) 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-10-yl hydrogen sulfate.

Molecular Properties

Compound Name7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate
PubChem CID154699584
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC Name7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate
SMILESO=S(=O)(O)OC1CCCc2cc3ccc4cccc5ccc(c21)c3c45
InChIInChI=1S/C20H16O4S/c21-25(22,23)24-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1,3-4,7-11,17H,2,5-6H2,(H,21,22,23)
InChIKeyFBIRPHVNSAZLJA-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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Frequently Asked Questions

What is the IUPAC name of 7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate?
The IUPAC name of 7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate (CID 154699584) is 7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate.
What is the SMILES notation for 7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate?
The canonical SMILES for 7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate is O=S(=O)(O)OC1CCCc2cc3ccc4cccc5ccc(c21)c3c45.
What is the InChIKey of 7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate?
The InChIKey is FBIRPHVNSAZLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S/c21-25(22,23)24-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1,3-4,7-11,17H,2,5-6H2,(H,21,22,23).
What are the key properties of 7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate?
7,8,9,10-tetrahydrobenzo[a]pyren-10-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-10-yl hydrogen sulfate is sourced from PubChem (CID 154699584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).