calcium bis(4-tritetracontylbenzenesulfonate)

C98H182CaO6S2 — CID 101306618

IUPACcalcium bis(4-tritetracontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C49H92O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-44-46-49(47-45-48)53(50,51)52;/h2*44-47H,2-43H2,1H3,(H,50,51,52);/q;;+2/p-2
InChIKeyKDWLXAHZWFYJTH-UHFFFAOYSA-L
MW1560.74 g/mol
LogP33.91
Rot. Bonds86

About calcium bis(4-tritetracontylbenzenesulfonate)

calcium bis(4-tritetracontylbenzenesulfonate) (PubChem CID 101306618) has the molecular formula C98H182CaO6S2 and a molecular weight of 1560.74 g/mol. Its IUPAC name is calcium bis(4-tritetracontylbenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(4-tritetracontylbenzenesulfonate)
PubChem CID101306618
Molecular FormulaC98H182CaO6S2
Molecular Weight1560.74 g/mol
Exact Mass1559.30
IUPAC Namecalcium bis(4-tritetracontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C49H92O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-44-46-49(47-45-48)53(50,51)52;/h2*44-47H,2-43H2,1H3,(H,50,51,52);/q;;+2/p-2
InChIKeyKDWLXAHZWFYJTH-UHFFFAOYSA-L
XLogP33.91
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds86
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001560.74
LogP ≤ 533.91
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

calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
4-icosylbenzenesulfonate
CID 59513322
4-nonylbenzenesulfonate
CID 15764481
azanium 4-tridecylbenzenesulfonate
CID 22833410
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-heptylbenzenesulfonate
CID 23687482
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-tritetracontylbenzenesulfonate)?
The IUPAC name of calcium bis(4-tritetracontylbenzenesulfonate) (CID 101306618) is calcium bis(4-tritetracontylbenzenesulfonate).
What is the SMILES notation for calcium bis(4-tritetracontylbenzenesulfonate)?
The canonical SMILES for calcium bis(4-tritetracontylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2].
What is the InChIKey of calcium bis(4-tritetracontylbenzenesulfonate)?
The InChIKey is KDWLXAHZWFYJTH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C49H92O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-44-46-49(47-45-48)53(50,51)52;/h2*44-47H,2-43H2,1H3,(H,50,51,52);/q;;+2/p-2.
What are the key properties of calcium bis(4-tritetracontylbenzenesulfonate)?
calcium bis(4-tritetracontylbenzenesulfonate) has a molecular weight of 1560.74 g/mol, XLogP of 33.91, 86 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-tritetracontylbenzenesulfonate) is sourced from PubChem (CID 101306618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).