calcium bis(2-hexacosylbenzenesulfonate)

C64H114CaO6S2 — CID 101306307

IUPACcalcium bis(2-hexacosylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C32H58O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31-29-26-27-30-32(31)36(33,34)35;/h2*26-27,29-30H,2-25,28H2,1H3,(H,33,34,35);/q;;+2/p-2
InChIKeyQFUGWQIBZGHXMH-UHFFFAOYSA-L
MW1083.82 g/mol
LogP20.65
Rot. Bonds52

About calcium bis(2-hexacosylbenzenesulfonate)

calcium bis(2-hexacosylbenzenesulfonate) (PubChem CID 101306307) has the molecular formula C64H114CaO6S2 and a molecular weight of 1083.82 g/mol. Its IUPAC name is calcium bis(2-hexacosylbenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(2-hexacosylbenzenesulfonate)
PubChem CID101306307
Molecular FormulaC64H114CaO6S2
Molecular Weight1083.82 g/mol
Exact Mass1082.77
IUPAC Namecalcium bis(2-hexacosylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C32H58O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31-29-26-27-30-32(31)36(33,34)35;/h2*26-27,29-30H,2-25,28H2,1H3,(H,33,34,35);/q;;+2/p-2
InChIKeyQFUGWQIBZGHXMH-UHFFFAOYSA-L
XLogP20.65
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.82
LogP ≤ 520.65
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'}

Analyze calcium bis(2-hexacosylbenzenesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
sodium 2-tridecylbenzenesulfonate
CID 23699607
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-hexacosylbenzenesulfonate)?
The IUPAC name of calcium bis(2-hexacosylbenzenesulfonate) (CID 101306307) is calcium bis(2-hexacosylbenzenesulfonate).
What is the SMILES notation for calcium bis(2-hexacosylbenzenesulfonate)?
The canonical SMILES for calcium bis(2-hexacosylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-hexacosylbenzenesulfonate)?
The InChIKey is QFUGWQIBZGHXMH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H58O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31-29-26-27-30-32(31)36(33,34)35;/h2*26-27,29-30H,2-25,28H2,1H3,(H,33,34,35);/q;;+2/p-2.
What are the key properties of calcium bis(2-hexacosylbenzenesulfonate)?
calcium bis(2-hexacosylbenzenesulfonate) has a molecular weight of 1083.82 g/mol, XLogP of 20.65, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-hexacosylbenzenesulfonate) is sourced from PubChem (CID 101306307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).