[1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate

C18H9Cl3O8S3 — CID 18764864

IUPAC[1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate
SMILESCC(=O)Oc1cc2cccc3ccc4c(S(=O)(=O)Cl)c(S(=O)(=O)Cl)c(S(=O)(=O)Cl)c1c4c32
InChIInChI=1S/C18H9Cl3O8S3/c1-8(22)29-12-7-10-4-2-3-9-5-6-11-14(13(9)10)15(12)17(31(20,25)26)18(32(21,27)28)16(11)30(19,23)24/h2-7H,1H3
InChIKeyBSLYIJNTYFJXKX-UHFFFAOYSA-N
MW555.82 g/mol
LogP4.29
Rot. Bonds4

About [1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate

[1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate (PubChem CID 18764864) has the molecular formula C18H9Cl3O8S3 and a molecular weight of 555.82 g/mol. Its IUPAC name is [1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate.

Molecular Properties

Compound Name[1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate
PubChem CID18764864
Molecular FormulaC18H9Cl3O8S3
Molecular Weight555.82 g/mol
Exact Mass553.85
IUPAC Name[1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate
SMILESCC(=O)Oc1cc2cccc3ccc4c(S(=O)(=O)Cl)c(S(=O)(=O)Cl)c(S(=O)(=O)Cl)c1c4c32
InChIInChI=1S/C18H9Cl3O8S3/c1-8(22)29-12-7-10-4-2-3-9-5-6-11-14(13(9)10)15(12)17(31(20,25)26)18(32(21,27)28)16(11)30(19,23)24/h2-7H,1H3
InChIKeyBSLYIJNTYFJXKX-UHFFFAOYSA-N
XLogP4.29
TPSA128.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.82
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate?
The IUPAC name of [1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate (CID 18764864) is [1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate.
What is the SMILES notation for [1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate?
The canonical SMILES for [1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate is CC(=O)Oc1cc2cccc3ccc4c(S(=O)(=O)Cl)c(S(=O)(=O)Cl)c(S(=O)(=O)Cl)c1c4c32.
What is the InChIKey of [1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate?
The InChIKey is BSLYIJNTYFJXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3O8S3/c1-8(22)29-12-7-10-4-2-3-9-5-6-11-14(13(9)10)15(12)17(31(20,25)26)18(32(21,27)28)16(11)30(19,23)24/h2-7H,1H3.
What are the key properties of [1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate?
[1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate has a molecular weight of 555.82 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate is sourced from PubChem (CID 18764864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).