CID 57489105

C12H14LiO9S — CID 57489105

IUPAC—
SMILESO=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)O)c1.[Li]
InChIInChI=1S/C12H14O9S.Li/c13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19;/h5-7,13-14H,1-4H2,(H,17,18,19);
InChIKeyBCNFQODTYSMNMI-UHFFFAOYSA-N
MW341.24 g/mol
LogP-1.15
Rot. Bonds7

About CID 57489105

CID 57489105 (PubChem CID 57489105) has the molecular formula C12H14LiO9S and a molecular weight of 341.24 g/mol.

Molecular Properties

Compound NameCID 57489105
PubChem CID57489105
Molecular FormulaC12H14LiO9S
Molecular Weight341.24 g/mol
Exact Mass341.05
IUPAC Name—
SMILESO=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)O)c1.[Li]
InChIInChI=1S/C12H14O9S.Li/c13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19;/h5-7,13-14H,1-4H2,(H,17,18,19);
InChIKeyBCNFQODTYSMNMI-UHFFFAOYSA-N
XLogP-1.15
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
CID 141132154
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
CID 18798115
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
CID 58982223
3-hydroxy-5-(2-hydroxyethoxycarbonyl)benzoic acid
CID 126612228
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152

Frequently Asked Questions

What is the IUPAC name of CID 57489105?
The IUPAC name of CID 57489105 (CID 57489105) is not available.
What is the SMILES notation for CID 57489105?
The canonical SMILES for CID 57489105 is O=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)O)c1.[Li].
What is the InChIKey of CID 57489105?
The InChIKey is BCNFQODTYSMNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O9S.Li/c13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19;/h5-7,13-14H,1-4H2,(H,17,18,19);.
What are the key properties of CID 57489105?
CID 57489105 has a molecular weight of 341.24 g/mol, XLogP of -1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57489105 is sourced from PubChem (CID 57489105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).