barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride

C22H36BaO7S — CID 173227469

IUPACbarium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride
SMILESCC(C)C(OC(=O)c1cc(C(=O)OC(C(C)C)C(C)C)cc(S(=O)(=O)O)c1)C(C)C.[Ba+2].[H-].[H-]
InChIInChI=1S/C22H34O7S.Ba.2H/c1-12(2)19(13(3)4)28-21(23)16-9-17(11-18(10-16)30(25,26)27)22(24)29-20(14(5)6)15(7)8;;;/h9-15,19-20H,1-8H3,(H,25,26,27);;;/q;+2;2*-1
InChIKeyAYEUHZHKQQWWEV-UHFFFAOYSA-N
MW581.92 g/mol
LogP4.45
Rot. Bonds9

About barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride

barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride (PubChem CID 173227469) has the molecular formula C22H36BaO7S and a molecular weight of 581.92 g/mol. Its IUPAC name is barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride.

Molecular Properties

Compound Namebarium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride
PubChem CID173227469
Molecular FormulaC22H36BaO7S
Molecular Weight581.92 g/mol
Exact Mass582.12
IUPAC Namebarium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride
SMILESCC(C)C(OC(=O)c1cc(C(=O)OC(C(C)C)C(C)C)cc(S(=O)(=O)O)c1)C(C)C.[Ba+2].[H-].[H-]
InChIInChI=1S/C22H34O7S.Ba.2H/c1-12(2)19(13(3)4)28-21(23)16-9-17(11-18(10-16)30(25,26)27)22(24)29-20(14(5)6)15(7)8;;;/h9-15,19-20H,1-8H3,(H,25,26,27);;;/q;+2;2*-1
InChIKeyAYEUHZHKQQWWEV-UHFFFAOYSA-N
XLogP4.45
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.92
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
CID 22263444
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
CID 141238931
calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173206489
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid
CID 59993868
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
CID 57489105
CID 57489105
sodium;3,5-disulfobenzoic acid;hydride
CID 175227594
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704

Frequently Asked Questions

What is the IUPAC name of barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride?
The IUPAC name of barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride (CID 173227469) is barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride.
What is the SMILES notation for barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride?
The canonical SMILES for barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride is CC(C)C(OC(=O)c1cc(C(=O)OC(C(C)C)C(C)C)cc(S(=O)(=O)O)c1)C(C)C.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride?
The InChIKey is AYEUHZHKQQWWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7S.Ba.2H/c1-12(2)19(13(3)4)28-21(23)16-9-17(11-18(10-16)30(25,26)27)22(24)29-20(14(5)6)15(7)8;;;/h9-15,19-20H,1-8H3,(H,25,26,27);;;/q;+2;2*-1.
What are the key properties of barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride?
barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride has a molecular weight of 581.92 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride is sourced from PubChem (CID 173227469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).