calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid)

C34H54CaO8S2 — CID 87740923

IUPACcalcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid)
SMILESC[C-](Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(=O)(=O)O.C[C-](Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C17H27O4S.Ca/c2*1-11(22(19,20)21)8-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h2*9-10,18H,8H2,1-7H3,(H,19,20,21);/q2*-1;+2
InChIKeyZWYWZSKIOLXAGC-UHFFFAOYSA-N
MW695.01 g/mol
LogP7.56
Rot. Bonds6

About calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid)

calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid) (PubChem CID 87740923) has the molecular formula C34H54CaO8S2 and a molecular weight of 695.01 g/mol. Its IUPAC name is calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid).

Molecular Properties

Compound Namecalcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid)
PubChem CID87740923
Molecular FormulaC34H54CaO8S2
Molecular Weight695.01 g/mol
Exact Mass694.29
IUPAC Namecalcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid)
SMILESC[C-](Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(=O)(=O)O.C[C-](Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C17H27O4S.Ca/c2*1-11(22(19,20)21)8-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h2*9-10,18H,8H2,1-7H3,(H,19,20,21);/q2*-1;+2
InChIKeyZWYWZSKIOLXAGC-UHFFFAOYSA-N
XLogP7.56
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.01
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;bis(ethyl (3,5-ditert-butyl-4-hydroxyphenyl)methanesulfonate);hydride
CID 173029599
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
CID 87994100
2,6-ditert-butyl-4-(nitrosomethyl)phenol
CID 54100018
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol
CID 122446939
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896

Frequently Asked Questions

What is the IUPAC name of calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid)?
The IUPAC name of calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid) (CID 87740923) is calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid).
What is the SMILES notation for calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid)?
The canonical SMILES for calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid) is C[C-](Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(=O)(=O)O.C[C-](Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid)?
The InChIKey is ZWYWZSKIOLXAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H27O4S.Ca/c2*1-11(22(19,20)21)8-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h2*9-10,18H,8H2,1-7H3,(H,19,20,21);/q2*-1;+2.
What are the key properties of calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid)?
calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid) has a molecular weight of 695.01 g/mol, XLogP of 7.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid) is sourced from PubChem (CID 87740923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).