lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride

C14H19LiO7S — CID 174500034

IUPAClithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
SMILESCCCOC(=O)c1cc(C(=O)OCCC)cc(S(=O)(=O)O)c1.[H-].[Li+]
InChIInChI=1S/C14H18O7S.Li.H/c1-3-5-20-13(15)10-7-11(14(16)21-6-4-2)9-12(8-10)22(17,18)19;;/h7-9H,3-6H2,1-2H3,(H,17,18,19);;/q;+1;-1
InChIKeyCLEOYLMVWSGJOM-UHFFFAOYSA-N
MW338.31 g/mol
LogP-0.82
Rot. Bonds7

About lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride

lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride (PubChem CID 174500034) has the molecular formula C14H19LiO7S and a molecular weight of 338.31 g/mol. Its IUPAC name is lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride.

Molecular Properties

Compound Namelithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
PubChem CID174500034
Molecular FormulaC14H19LiO7S
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Namelithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
SMILESCCCOC(=O)c1cc(C(=O)OCCC)cc(S(=O)(=O)O)c1.[H-].[Li+]
InChIInChI=1S/C14H18O7S.Li.H/c1-3-5-20-13(15)10-7-11(14(16)21-6-4-2)9-12(8-10)22(17,18)19;;/h7-9H,3-6H2,1-2H3,(H,17,18,19);;/q;+1;-1
InChIKeyCLEOYLMVWSGJOM-UHFFFAOYSA-N
XLogP-0.82
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.82
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

potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
CID 57489105
CID 57489105
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
CID 141132154
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
propyl 3,5-ditert-butylbenzoate
CID 70182189
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332

Frequently Asked Questions

What is the IUPAC name of lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride?
The IUPAC name of lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride (CID 174500034) is lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride.
What is the SMILES notation for lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride?
The canonical SMILES for lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride is CCCOC(=O)c1cc(C(=O)OCCC)cc(S(=O)(=O)O)c1.[H-].[Li+].
What is the InChIKey of lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride?
The InChIKey is CLEOYLMVWSGJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7S.Li.H/c1-3-5-20-13(15)10-7-11(14(16)21-6-4-2)9-12(8-10)22(17,18)19;;/h7-9H,3-6H2,1-2H3,(H,17,18,19);;/q;+1;-1.
What are the key properties of lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride?
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride has a molecular weight of 338.31 g/mol, XLogP of -0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride is sourced from PubChem (CID 174500034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).