barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)

C36H50BaO14S2 — CID 87698769

IUPACbarium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)
SMILESCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC.CCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC.[Ba+2]
InChIInChI=1S/2C18H26O7S.Ba/c2*1-3-5-7-11-24-17(19)15-10-9-14(26(21,22)23)13-16(15)18(20)25-12-8-6-4-2;/h2*9-10,13H,3-8,11-12H2,1-2H3,(H,21,22,23);/q;;+2/p-2
InChIKeyGBAAMKPKUFREHQ-UHFFFAOYSA-L
MW908.24 g/mol
LogP6.19
Rot. Bonds22

About barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)

barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate) (PubChem CID 87698769) has the molecular formula C36H50BaO14S2 and a molecular weight of 908.24 g/mol. Its IUPAC name is barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)
PubChem CID87698769
Molecular FormulaC36H50BaO14S2
Molecular Weight908.24 g/mol
Exact Mass908.17
IUPAC Namebarium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)
SMILESCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC.CCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC.[Ba+2]
InChIInChI=1S/2C18H26O7S.Ba/c2*1-3-5-7-11-24-17(19)15-10-9-14(26(21,22)23)13-16(15)18(20)25-12-8-6-4-2;/h2*9-10,13H,3-8,11-12H2,1-2H3,(H,21,22,23);/q;;+2/p-2
InChIKeyGBAAMKPKUFREHQ-UHFFFAOYSA-L
XLogP6.19
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.24
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
CID 101308737
potassium 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonate
CID 101309056
calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309568
calcium bis(3,4-bis[[(E)-nonadec-12-enoxy]carbonyl]benzenesulfonate)
CID 101309094
potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate
CID 101309207
calcium bis(3,4-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate)
CID 101309931
potassium 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonate
CID 101309208
calcium bis(3,4-bis[[(E)-tetradec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308453

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)?
The IUPAC name of barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate) (CID 87698769) is barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate).
What is the SMILES notation for barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)?
The canonical SMILES for barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate) is CCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC.CCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCC.[Ba+2].
What is the InChIKey of barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)?
The InChIKey is GBAAMKPKUFREHQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H26O7S.Ba/c2*1-3-5-7-11-24-17(19)15-10-9-14(26(21,22)23)13-16(15)18(20)25-12-8-6-4-2;/h2*9-10,13H,3-8,11-12H2,1-2H3,(H,21,22,23);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)?
barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate) has a molecular weight of 908.24 g/mol, XLogP of 6.19, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate) is sourced from PubChem (CID 87698769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).