3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt

C28H32Na3O11S3 — CID 131866207

IUPAC—
SMILESCCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.[Na].[Na].[Na]
InChIInChI=1S/C28H32O11S3.3Na/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);;;
InChIKeyDPCDPSNFGCHFMW-UHFFFAOYSA-N
MW709.72 g/mol
LogP5.01
Rot. Bonds14

About 3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt

3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt (PubChem CID 131866207) has the molecular formula C28H32Na3O11S3 and a molecular weight of 709.72 g/mol.

Molecular Properties

Compound Name3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
PubChem CID131866207
Molecular FormulaC28H32Na3O11S3
Molecular Weight709.72 g/mol
Exact Mass709.08
IUPAC Name—
SMILESCCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.[Na].[Na].[Na]
InChIInChI=1S/C28H32O11S3.3Na/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);;;
InChIKeyDPCDPSNFGCHFMW-UHFFFAOYSA-N
XLogP5.01
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.72
LogP ≤ 55.01
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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Related Compounds

8-undecanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178866
8-hexanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178861
(3,6,8-trisulfooxypyren-1-yl) octanoate
CID 173023150
8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate
CID 5147925
trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
CID 173013325
CID 131866208
CID 131866208
[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
[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
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110

Frequently Asked Questions

What is the IUPAC name of 3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt?
The IUPAC name of 3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt (CID 131866207) is not available.
What is the SMILES notation for 3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt?
The canonical SMILES for 3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt is CCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.[Na].[Na].[Na].
What is the InChIKey of 3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt?
The InChIKey is DPCDPSNFGCHFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O11S3.3Na/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 3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt?
3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt has a molecular weight of 709.72 g/mol, XLogP of 5.01, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt is sourced from PubChem (CID 131866207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).