barium(2+);bis(4-pentacosylbenzenesulfonate)

C62H110BaO6S2 — CID 101306304

IUPACbarium(2+);bis(4-pentacosylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ba+2]
InChIInChI=1S/2C31H56O3S.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-26-28-31(29-27-30)35(32,33)34;/h2*26-29H,2-25H2,1H3,(H,32,33,34);/q;;+2/p-2
InChIKeySMBTYBPBMDFHPP-UHFFFAOYSA-L
MW1153.02 g/mol
LogP19.87
Rot. Bonds50

About barium(2+);bis(4-pentacosylbenzenesulfonate)

barium(2+);bis(4-pentacosylbenzenesulfonate) (PubChem CID 101306304) has the molecular formula C62H110BaO6S2 and a molecular weight of 1153.02 g/mol. Its IUPAC name is barium(2+);bis(4-pentacosylbenzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(4-pentacosylbenzenesulfonate)
PubChem CID101306304
Molecular FormulaC62H110BaO6S2
Molecular Weight1153.02 g/mol
Exact Mass1152.68
IUPAC Namebarium(2+);bis(4-pentacosylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ba+2]
InChIInChI=1S/2C31H56O3S.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-26-28-31(29-27-30)35(32,33)34;/h2*26-29H,2-25H2,1H3,(H,32,33,34);/q;;+2/p-2
InChIKeySMBTYBPBMDFHPP-UHFFFAOYSA-L
XLogP19.87
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.02
LogP ≤ 519.87
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

barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
potassium 4-heptylbenzenesulfonate
CID 23687482

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-pentacosylbenzenesulfonate)?
The IUPAC name of barium(2+);bis(4-pentacosylbenzenesulfonate) (CID 101306304) is barium(2+);bis(4-pentacosylbenzenesulfonate).
What is the SMILES notation for barium(2+);bis(4-pentacosylbenzenesulfonate)?
The canonical SMILES for barium(2+);bis(4-pentacosylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ba+2].
What is the InChIKey of barium(2+);bis(4-pentacosylbenzenesulfonate)?
The InChIKey is SMBTYBPBMDFHPP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H56O3S.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-26-28-31(29-27-30)35(32,33)34;/h2*26-29H,2-25H2,1H3,(H,32,33,34);/q;;+2/p-2.
What are the key properties of barium(2+);bis(4-pentacosylbenzenesulfonate)?
barium(2+);bis(4-pentacosylbenzenesulfonate) has a molecular weight of 1153.02 g/mol, XLogP of 19.87, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4-pentacosylbenzenesulfonate) is sourced from PubChem (CID 101306304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).