(3,6,8-trisulfooxypyren-1-yl) octanoate

C24H24O14S3 — CID 173023150

IUPAC(3,6,8-trisulfooxypyren-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(OS(=O)(=O)O)c2ccc3c(OS(=O)(=O)O)cc(OS(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C24H24O14S3/c1-2-3-4-5-6-7-22(25)35-18-12-19(36-39(26,27)28)15-10-11-17-21(38-41(32,33)34)13-20(37-40(29,30)31)16-9-8-14(18)23(15)24(16)17/h8-13H,2-7H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKeyHOBYFSZOWKFQEB-UHFFFAOYSA-N
MW632.64 g/mol
LogP4.39
Rot. Bonds13

About (3,6,8-trisulfooxypyren-1-yl) octanoate

(3,6,8-trisulfooxypyren-1-yl) octanoate (PubChem CID 173023150) has the molecular formula C24H24O14S3 and a molecular weight of 632.64 g/mol. Its IUPAC name is (3,6,8-trisulfooxypyren-1-yl) octanoate.

Molecular Properties

Compound Name(3,6,8-trisulfooxypyren-1-yl) octanoate
PubChem CID173023150
Molecular FormulaC24H24O14S3
Molecular Weight632.64 g/mol
Exact Mass632.03
IUPAC Name(3,6,8-trisulfooxypyren-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(OS(=O)(=O)O)c2ccc3c(OS(=O)(=O)O)cc(OS(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C24H24O14S3/c1-2-3-4-5-6-7-22(25)35-18-12-19(36-39(26,27)28)15-10-11-17-21(38-41(32,33)34)13-20(37-40(29,30)31)16-9-8-14(18)23(15)24(16)17/h8-13H,2-7H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKeyHOBYFSZOWKFQEB-UHFFFAOYSA-N
XLogP4.39
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

8-undecanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178866
3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
CID 131866207
8-hexanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178861
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
CID 102166673
8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate
CID 5147925
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965

Frequently Asked Questions

What is the IUPAC name of (3,6,8-trisulfooxypyren-1-yl) octanoate?
The IUPAC name of (3,6,8-trisulfooxypyren-1-yl) octanoate (CID 173023150) is (3,6,8-trisulfooxypyren-1-yl) octanoate.
What is the SMILES notation for (3,6,8-trisulfooxypyren-1-yl) octanoate?
The canonical SMILES for (3,6,8-trisulfooxypyren-1-yl) octanoate is CCCCCCCC(=O)Oc1cc(OS(=O)(=O)O)c2ccc3c(OS(=O)(=O)O)cc(OS(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of (3,6,8-trisulfooxypyren-1-yl) octanoate?
The InChIKey is HOBYFSZOWKFQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O14S3/c1-2-3-4-5-6-7-22(25)35-18-12-19(36-39(26,27)28)15-10-11-17-21(38-41(32,33)34)13-20(37-40(29,30)31)16-9-8-14(18)23(15)24(16)17/h8-13H,2-7H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34).
What are the key properties of (3,6,8-trisulfooxypyren-1-yl) octanoate?
(3,6,8-trisulfooxypyren-1-yl) octanoate has a molecular weight of 632.64 g/mol, XLogP of 4.39, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,8-trisulfooxypyren-1-yl) octanoate is sourced from PubChem (CID 173023150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).