barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)

C38H62BaO6S2 — CID 87559474

IUPACbarium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1cccc(C)c1S(=O)(=O)[O-].CCCCCCCCCCCCc1cccc(C)c1S(=O)(=O)[O-].[Ba+2]
InChIInChI=1S/2C19H32O3S.Ba/c2*1-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17(2)19(18)23(20,21)22;/h2*13-14,16H,3-12,15H2,1-2H3,(H,20,21,22);/q;;+2/p-2
InChIKeyHAJWLIHCBKOWTI-UHFFFAOYSA-L
MW816.37 g/mol
LogP10.34
Rot. Bonds24

About barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)

barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate) (PubChem CID 87559474) has the molecular formula C38H62BaO6S2 and a molecular weight of 816.37 g/mol. Its IUPAC name is barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)
PubChem CID87559474
Molecular FormulaC38H62BaO6S2
Molecular Weight816.37 g/mol
Exact Mass816.30
IUPAC Namebarium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1cccc(C)c1S(=O)(=O)[O-].CCCCCCCCCCCCc1cccc(C)c1S(=O)(=O)[O-].[Ba+2]
InChIInChI=1S/2C19H32O3S.Ba/c2*1-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17(2)19(18)23(20,21)22;/h2*13-14,16H,3-12,15H2,1-2H3,(H,20,21,22);/q;;+2/p-2
InChIKeyHAJWLIHCBKOWTI-UHFFFAOYSA-L
XLogP10.34
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.37
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dicopper bis(2-nonyl-6-oxidobenzenesulfonate)
CID 173214566
sodium 2-dodecyl-6-hydroxybenzenesulfonate
CID 23675407
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
calcium bis(2,8-didecylnaphthalene-1-sulfonate)
CID 101324617
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
potassium 2,3-didodecylbenzenesulfonate
CID 23709137
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
barium(2+);bis(2,4-diheptylnaphthalene-1-sulfonate)
CID 101318938

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)?
The IUPAC name of barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate) (CID 87559474) is barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate).
What is the SMILES notation for barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)?
The canonical SMILES for barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate) is CCCCCCCCCCCCc1cccc(C)c1S(=O)(=O)[O-].CCCCCCCCCCCCc1cccc(C)c1S(=O)(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)?
The InChIKey is HAJWLIHCBKOWTI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H32O3S.Ba/c2*1-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17(2)19(18)23(20,21)22;/h2*13-14,16H,3-12,15H2,1-2H3,(H,20,21,22);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)?
barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate) has a molecular weight of 816.37 g/mol, XLogP of 10.34, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate) is sourced from PubChem (CID 87559474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).