calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)

C52H90CaO6S2 — CID 170847469

IUPACcalcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCc1c(S(=O)(=O)[O-])ccc(C)c1C.CCCCCCCCCCCCCCCCCCc1c(S(=O)(=O)[O-])ccc(C)c1C.[Ca+2]
InChIInChI=1S/2C26H46O3S.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-24(3)23(2)21-22-26(25)30(27,28)29;/h2*21-22H,4-20H2,1-3H3,(H,27,28,29);/q;;+2/p-2
InChIKeyBKOMJUZOEBJZLM-UHFFFAOYSA-L
MW915.50 g/mol
LogP15.64
Rot. Bonds36

About calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)

calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate) (PubChem CID 170847469) has the molecular formula C52H90CaO6S2 and a molecular weight of 915.50 g/mol. Its IUPAC name is calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)
PubChem CID170847469
Molecular FormulaC52H90CaO6S2
Molecular Weight915.50 g/mol
Exact Mass914.58
IUPAC Namecalcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCc1c(S(=O)(=O)[O-])ccc(C)c1C.CCCCCCCCCCCCCCCCCCc1c(S(=O)(=O)[O-])ccc(C)c1C.[Ca+2]
InChIInChI=1S/2C26H46O3S.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-24(3)23(2)21-22-26(25)30(27,28)29;/h2*21-22H,4-20H2,1-3H3,(H,27,28,29);/q;;+2/p-2
InChIKeyBKOMJUZOEBJZLM-UHFFFAOYSA-L
XLogP15.64
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.50
LogP ≤ 515.64
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

sodium 2-dodecyl-3,4-dimethylbenzenesulfonate
CID 23707138
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
calcium bis(1-nonylnaphthalene-2-sulfonate)
CID 101317382
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
CID 101319474
potassium 2,3-didodecylbenzenesulfonate
CID 23709137
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
sodium 2,3-dihexylbenzenesulfonate
CID 122611048

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)?
The IUPAC name of calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate) (CID 170847469) is calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate).
What is the SMILES notation for calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)?
The canonical SMILES for calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCc1c(S(=O)(=O)[O-])ccc(C)c1C.CCCCCCCCCCCCCCCCCCc1c(S(=O)(=O)[O-])ccc(C)c1C.[Ca+2].
What is the InChIKey of calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)?
The InChIKey is BKOMJUZOEBJZLM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H46O3S.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-24(3)23(2)21-22-26(25)30(27,28)29;/h2*21-22H,4-20H2,1-3H3,(H,27,28,29);/q;;+2/p-2.
What are the key properties of calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)?
calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate) has a molecular weight of 915.50 g/mol, XLogP of 15.64, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate) is sourced from PubChem (CID 170847469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).