calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride

C24H40CaO7S — CID 173206489

IUPACcalcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride
SMILESCCCCCC(CC)OC(=O)c1cc(C(=O)OC(CC)CCCCC)cc(S(=O)(=O)O)c1.[Ca+2].[H-].[H-]
InChIInChI=1S/C24H38O7S.Ca.2H/c1-5-9-11-13-20(7-3)30-23(25)18-15-19(17-22(16-18)32(27,28)29)24(26)31-21(8-4)14-12-10-6-2;;;/h15-17,20-21H,5-14H2,1-4H3,(H,27,28,29);;;/q;+2;2*-1
InChIKeyLBIYNKAQODGLCL-UHFFFAOYSA-N
MW512.72 g/mol
LogP5.81
Rot. Bonds15

About calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride

calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride (PubChem CID 173206489) has the molecular formula C24H40CaO7S and a molecular weight of 512.72 g/mol. Its IUPAC name is calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride
PubChem CID173206489
Molecular FormulaC24H40CaO7S
Molecular Weight512.72 g/mol
Exact Mass512.21
IUPAC Namecalcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride
SMILESCCCCCC(CC)OC(=O)c1cc(C(=O)OC(CC)CCCCC)cc(S(=O)(=O)O)c1.[Ca+2].[H-].[H-]
InChIInChI=1S/C24H38O7S.Ca.2H/c1-5-9-11-13-20(7-3)30-23(25)18-15-19(17-22(16-18)32(27,28)29)24(26)31-21(8-4)14-12-10-6-2;;;/h15-17,20-21H,5-14H2,1-4H3,(H,27,28,29);;;/q;+2;2*-1
InChIKeyLBIYNKAQODGLCL-UHFFFAOYSA-N
XLogP5.81
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 55.81
H-Bond Donors ≤ 51
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'}

Analyze calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octan-3-yl benzoate
CID 12820016
calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
CID 22263438
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
tridecan-3-yl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91731120
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173227469
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium
CID 87434086
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)
CID 22263401
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730

Frequently Asked Questions

What is the IUPAC name of calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride?
The IUPAC name of calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride (CID 173206489) is calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride.
What is the SMILES notation for calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride?
The canonical SMILES for calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride is CCCCCC(CC)OC(=O)c1cc(C(=O)OC(CC)CCCCC)cc(S(=O)(=O)O)c1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride?
The InChIKey is LBIYNKAQODGLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O7S.Ca.2H/c1-5-9-11-13-20(7-3)30-23(25)18-15-19(17-22(16-18)32(27,28)29)24(26)31-21(8-4)14-12-10-6-2;;;/h15-17,20-21H,5-14H2,1-4H3,(H,27,28,29);;;/q;+2;2*-1.
What are the key properties of calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride?
calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride has a molecular weight of 512.72 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride is sourced from PubChem (CID 173206489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).