[3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate

C18H9Cl3O8S3 — CID 18764853

IUPAC[3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate
SMILESCC(=O)Oc1cc(S(=O)(=O)Cl)c2ccc3c(S(=O)(=O)Cl)cc(S(=O)(=O)Cl)c4ccc1c2c43
InChIInChI=1S/C18H9Cl3O8S3/c1-8(22)29-13-6-14(30(19,23)24)10-4-5-12-16(32(21,27)28)7-15(31(20,25)26)11-3-2-9(13)17(10)18(11)12/h2-7H,1H3
InChIKeyGAIQIDITLZQBHB-UHFFFAOYSA-N
MW555.82 g/mol
LogP4.29
Rot. Bonds4

About [3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate

[3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate (PubChem CID 18764853) has the molecular formula C18H9Cl3O8S3 and a molecular weight of 555.82 g/mol. Its IUPAC name is [3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate.

Molecular Properties

Compound Name[3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate
PubChem CID18764853
Molecular FormulaC18H9Cl3O8S3
Molecular Weight555.82 g/mol
Exact Mass553.85
IUPAC Name[3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate
SMILESCC(=O)Oc1cc(S(=O)(=O)Cl)c2ccc3c(S(=O)(=O)Cl)cc(S(=O)(=O)Cl)c4ccc1c2c43
InChIInChI=1S/C18H9Cl3O8S3/c1-8(22)29-13-6-14(30(19,23)24)10-4-5-12-16(32(21,27)28)7-15(31(20,25)26)11-3-2-9(13)17(10)18(11)12/h2-7H,1H3
InChIKeyGAIQIDITLZQBHB-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 [3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate?
The IUPAC name of [3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate (CID 18764853) is [3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate.
What is the SMILES notation for [3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate?
The canonical SMILES for [3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate is CC(=O)Oc1cc(S(=O)(=O)Cl)c2ccc3c(S(=O)(=O)Cl)cc(S(=O)(=O)Cl)c4ccc1c2c43.
What is the InChIKey of [3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate?
The InChIKey is GAIQIDITLZQBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3O8S3/c1-8(22)29-13-6-14(30(19,23)24)10-4-5-12-16(32(21,27)28)7-15(31(20,25)26)11-3-2-9(13)17(10)18(11)12/h2-7H,1H3.
What are the key properties of [3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate?
[3,6,8-tris(chlorosulfonyl)pyren-1-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 [3,6,8-tris(chlorosulfonyl)pyren-1-yl] acetate is sourced from PubChem (CID 18764853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).