8-dodecanoyloxypyrene-1,3,6-trisulfonic acid

C28H32O11S3 — CID 5156489

IUPAC8-dodecanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C28H32O11S3/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKeyFTRLQUGSKCXJBY-UHFFFAOYSA-N
MW640.75 g/mol
LogP6.15
Rot. Bonds14

About 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid

8-dodecanoyloxypyrene-1,3,6-trisulfonic acid (PubChem CID 5156489) has the molecular formula C28H32O11S3 and a molecular weight of 640.75 g/mol. Its IUPAC name is 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-dodecanoyloxypyrene-1,3,6-trisulfonic acid
PubChem CID5156489
Molecular FormulaC28H32O11S3
Molecular Weight640.75 g/mol
Exact Mass640.11
IUPAC Name8-dodecanoyloxypyrene-1,3,6-trisulfonic acid
SMILESCCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
InChIInChI=1S/C28H32O11S3/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKeyFTRLQUGSKCXJBY-UHFFFAOYSA-N
XLogP6.15
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid (CID 5156489) is 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid is CCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.
What is the InChIKey of 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid?
The InChIKey is FTRLQUGSKCXJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O11S3/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38).
What are the key properties of 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid?
8-dodecanoyloxypyrene-1,3,6-trisulfonic acid has a molecular weight of 640.75 g/mol, XLogP of 6.15, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 5156489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).