calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride

C34H58CaO8S2 — CID 173029599

IUPACcalcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride
SMILESCCOS(=O)(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOS(=O)(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Ca+2].[H-].[H-]
InChIInChI=1S/2C17H28O4S.Ca.2H/c2*1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;;;/h2*9-10,18H,8,11H2,1-7H3;;;/q;;+2;2*-1
InChIKeyDAIGQQNMNXFWDE-UHFFFAOYSA-N
MW699.04 g/mol
LogP7.55
Rot. Bonds8

About calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride

calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride (PubChem CID 173029599) has the molecular formula C34H58CaO8S2 and a molecular weight of 699.04 g/mol. Its IUPAC name is calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride.

Molecular Properties

Compound Namecalcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride
PubChem CID173029599
Molecular FormulaC34H58CaO8S2
Molecular Weight699.04 g/mol
Exact Mass698.32
IUPAC Namecalcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride
SMILESCCOS(=O)(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOS(=O)(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Ca+2].[H-].[H-]
InChIInChI=1S/2C17H28O4S.Ca.2H/c2*1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;;;/h2*9-10,18H,8,11H2,1-7H3;;;/q;;+2;2*-1
InChIKeyDAIGQQNMNXFWDE-UHFFFAOYSA-N
XLogP7.55
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.04
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride?
The IUPAC name of calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride (CID 173029599) is calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride.
What is the SMILES notation for calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride?
The canonical SMILES for calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride is CCOS(=O)(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOS(=O)(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride?
The InChIKey is DAIGQQNMNXFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28O4S.Ca.2H/c2*1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;;;/h2*9-10,18H,8,11H2,1-7H3;;;/q;;+2;2*-1.
What are the key properties of calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride?
calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride has a molecular weight of 699.04 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride is sourced from PubChem (CID 173029599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).