lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate

C12H13LiO9S — CID 23663391

IUPAClithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate
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);/q;+1/p-1
InChIKeyZTFGVIAJMLPQOC-UHFFFAOYSA-M
MW340.24 g/mol
LogP-4.11
Rot. Bonds7

About lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate

lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate (PubChem CID 23663391) has the molecular formula C12H13LiO9S and a molecular weight of 340.24 g/mol. Its IUPAC name is lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate.

Molecular Properties

Compound Namelithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate
PubChem CID23663391
Molecular FormulaC12H13LiO9S
Molecular Weight340.24 g/mol
Exact Mass340.04
IUPAC Namelithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate
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);/q;+1/p-1
InChIKeyZTFGVIAJMLPQOC-UHFFFAOYSA-M
XLogP-4.11
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 5-4.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Sulfoisophthalic acid
CID 80714
Monosodium 5-sulfoisophthalate
CID 23670844
Lithium dihydrogen 5-sulphonatoisophthalate
CID 23688987
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, potassium salt (1:1)
CID 516991
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)
CID 45157439
1,3-Dimethyl 5-sulfoisophthalate
CID 67310
2,6-Bis(methoxycarbonyl)benzene-1-sulfonic acid
CID 18763498
Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate
CID 23675796
1,3-Benzenedicarboxylic acid, 5-(chlorosulfonyl)-, 1,3-dimethyl ester
CID 3789197
3,5-Bis(tetradecyloxycarbonyl)benzenesulfinic acid
CID 15076628
Sodium bis(2-hydroxyethyl) 5-sulphonatoisophthalate
CID 23672334
5-Sulfoisophthalic acid monolithium salt
CID 2735141

Frequently Asked Questions

What is the IUPAC name of lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate?
The IUPAC name of lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate (CID 23663391) is lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate.
What is the SMILES notation for lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate?
The canonical SMILES for lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate is O=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)[O-])c1.[Li+].
What is the InChIKey of lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate?
The InChIKey is ZTFGVIAJMLPQOC-UHFFFAOYSA-M. 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);/q;+1/p-1.
What are the key properties of lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate?
lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate has a molecular weight of 340.24 g/mol, XLogP of -4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate is sourced from PubChem (CID 23663391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).