8-hexadecoxypyrene-1,3,6-trisulfonate

C32H39O10S3-3 — CID 4520051

IUPAC8-hexadecoxypyrene-1,3,6-trisulfonate
SMILESCCCCCCCCCCCCCCCCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43
InChIInChI=1S/C32H42O10S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-42-27-21-28(43(33,34)35)24-18-19-26-30(45(39,40)41)22-29(44(36,37)38)25-17-16-23(27)31(24)32(25)26/h16-19,21-22H,2-15,20H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/p-3
InChIKeyFLFIVHJGGDPMPQ-UHFFFAOYSA-K
MW679.86 g/mol
LogP7.16
Rot. Bonds19

About 8-hexadecoxypyrene-1,3,6-trisulfonate

8-hexadecoxypyrene-1,3,6-trisulfonate (PubChem CID 4520051) has the molecular formula C32H39O10S3-3 and a molecular weight of 679.86 g/mol. Its IUPAC name is 8-hexadecoxypyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Name8-hexadecoxypyrene-1,3,6-trisulfonate
PubChem CID4520051
Molecular FormulaC32H39O10S3-3
Molecular Weight679.86 g/mol
Exact Mass679.17
IUPAC Name8-hexadecoxypyrene-1,3,6-trisulfonate
SMILESCCCCCCCCCCCCCCCCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43
InChIInChI=1S/C32H42O10S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-42-27-21-28(43(33,34)35)24-18-19-26-30(45(39,40)41)22-29(44(36,37)38)25-17-16-23(27)31(24)32(25)26/h16-19,21-22H,2-15,20H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/p-3
InChIKeyFLFIVHJGGDPMPQ-UHFFFAOYSA-K
XLogP7.16
TPSA180.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-hexadecoxypyrene-1,3,6-trisulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
CID 173013325
8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate
CID 5147925
3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate
CID 58234194
1-dodecoxycoronene
CID 137441070
trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate
CID 21133512
8-undecanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178866
8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate
CID 58234187
CID 131866208
CID 131866208
3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
CID 131866207
8-hexanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178861
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336

Frequently Asked Questions

What is the IUPAC name of 8-hexadecoxypyrene-1,3,6-trisulfonate?
The IUPAC name of 8-hexadecoxypyrene-1,3,6-trisulfonate (CID 4520051) is 8-hexadecoxypyrene-1,3,6-trisulfonate.
What is the SMILES notation for 8-hexadecoxypyrene-1,3,6-trisulfonate?
The canonical SMILES for 8-hexadecoxypyrene-1,3,6-trisulfonate is CCCCCCCCCCCCCCCCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.
What is the InChIKey of 8-hexadecoxypyrene-1,3,6-trisulfonate?
The InChIKey is FLFIVHJGGDPMPQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H42O10S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-42-27-21-28(43(33,34)35)24-18-19-26-30(45(39,40)41)22-29(44(36,37)38)25-17-16-23(27)31(24)32(25)26/h16-19,21-22H,2-15,20H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/p-3.
What are the key properties of 8-hexadecoxypyrene-1,3,6-trisulfonate?
8-hexadecoxypyrene-1,3,6-trisulfonate has a molecular weight of 679.86 g/mol, XLogP of 7.16, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexadecoxypyrene-1,3,6-trisulfonate is sourced from PubChem (CID 4520051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).