calcium bis(4-tetratetracontylbenzenesulfonate)

C100H186CaO6S2 — CID 101306636

IUPACcalcium bis(4-tetratetracontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C50H94O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-49-45-47-50(48-46-49)54(51,52)53;/h2*45-48H,2-44H2,1H3,(H,51,52,53);/q;;+2/p-2
InChIKeyIOOSZTMRPOALBR-UHFFFAOYSA-L
MW1588.79 g/mol
LogP34.69
Rot. Bonds88

About calcium bis(4-tetratetracontylbenzenesulfonate)

calcium bis(4-tetratetracontylbenzenesulfonate) (PubChem CID 101306636) has the molecular formula C100H186CaO6S2 and a molecular weight of 1588.79 g/mol. Its IUPAC name is calcium bis(4-tetratetracontylbenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(4-tetratetracontylbenzenesulfonate)
PubChem CID101306636
Molecular FormulaC100H186CaO6S2
Molecular Weight1588.79 g/mol
Exact Mass1587.33
IUPAC Namecalcium bis(4-tetratetracontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C50H94O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-49-45-47-50(48-46-49)54(51,52)53;/h2*45-48H,2-44H2,1H3,(H,51,52,53);/q;;+2/p-2
InChIKeyIOOSZTMRPOALBR-UHFFFAOYSA-L
XLogP34.69
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds88
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001588.79
LogP ≤ 534.69
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-tritetracontylbenzenesulfonate)
CID 101306618
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-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-heptylbenzenesulfonate
CID 23687482
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-tetratetracontylbenzenesulfonate)?
The IUPAC name of calcium bis(4-tetratetracontylbenzenesulfonate) (CID 101306636) is calcium bis(4-tetratetracontylbenzenesulfonate).
What is the SMILES notation for calcium bis(4-tetratetracontylbenzenesulfonate)?
The canonical SMILES for calcium bis(4-tetratetracontylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2].
What is the InChIKey of calcium bis(4-tetratetracontylbenzenesulfonate)?
The InChIKey is IOOSZTMRPOALBR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C50H94O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-49-45-47-50(48-46-49)54(51,52)53;/h2*45-48H,2-44H2,1H3,(H,51,52,53);/q;;+2/p-2.
What are the key properties of calcium bis(4-tetratetracontylbenzenesulfonate)?
calcium bis(4-tetratetracontylbenzenesulfonate) has a molecular weight of 1588.79 g/mol, XLogP of 34.69, 88 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-tetratetracontylbenzenesulfonate) is sourced from PubChem (CID 101306636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).