8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate

C34H39O11S3-3 — CID 5147925

IUPAC8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate
SMILESCCCCCCCCC=CCCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43
InChIInChI=1S/C34H42O11S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(35)45-28-22-29(46(36,37)38)25-20-21-27-31(48(42,43)44)23-30(47(39,40)41)26-19-18-24(28)33(25)34(26)27/h9-10,18-23H,2-8,11-17H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-3
InChIKeyKVAJISZWDPSXCI-UHFFFAOYSA-K
MW719.88 g/mol
LogP7.24
Rot. Bonds19

About 8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate

8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate (PubChem CID 5147925) has the molecular formula C34H39O11S3-3 and a molecular weight of 719.88 g/mol. Its IUPAC name is 8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Name8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate
PubChem CID5147925
Molecular FormulaC34H39O11S3-3
Molecular Weight719.88 g/mol
Exact Mass719.17
IUPAC Name8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate
SMILESCCCCCCCCC=CCCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43
InChIInChI=1S/C34H42O11S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(35)45-28-22-29(46(36,37)38)25-20-21-27-31(48(42,43)44)23-30(47(39,40)41)26-19-18-24(28)33(25)34(26)27/h9-10,18-23H,2-8,11-17H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-3
InChIKeyKVAJISZWDPSXCI-UHFFFAOYSA-K
XLogP7.24
TPSA197.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
8-hexadecoxypyrene-1,3,6-trisulfonate
CID 4520051
(3,6,8-trisulfooxypyren-1-yl) octanoate
CID 173023150
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
[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
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
CID 175149872
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888

Frequently Asked Questions

What is the IUPAC name of 8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate?
The IUPAC name of 8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate (CID 5147925) is 8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate.
What is the SMILES notation for 8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate?
The canonical SMILES for 8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate is CCCCCCCCC=CCCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.
What is the InChIKey of 8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate?
The InChIKey is KVAJISZWDPSXCI-UHFFFAOYSA-K. The full InChI is InChI=1S/C34H42O11S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(35)45-28-22-29(46(36,37)38)25-20-21-27-31(48(42,43)44)23-30(47(39,40)41)26-19-18-24(28)33(25)34(26)27/h9-10,18-23H,2-8,11-17H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-3.
What are the key properties of 8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate?
8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate has a molecular weight of 719.88 g/mol, XLogP of 7.24, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate is sourced from PubChem (CID 5147925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).