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

C12H13NaO9S — CID 23672334

IUPACsodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate
SMILESO=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C12H14O9S.Na/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
InChIKeyYZLGIRGCZODDCE-UHFFFAOYSA-M
MW356.28 g/mol
LogP-4.11
Rot. Bonds7

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

sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate (PubChem CID 23672334) has the molecular formula C12H13NaO9S and a molecular weight of 356.28 g/mol. Its IUPAC name is sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate
PubChem CID23672334
Molecular FormulaC12H13NaO9S
Molecular Weight356.28 g/mol
Exact Mass356.02
IUPAC Namesodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate
SMILESO=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C12H14O9S.Na/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
InChIKeyYZLGIRGCZODDCE-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 ≤ 500356.28
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
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
Lithium bis(2-hydroxyethyl) 5-sulfoisophthalate
CID 23663391
5-Sulfoisophthalic acid monolithium salt
CID 2735141
5-Sulfoisophthalate monosodium salt
CID 57488606

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate?
The IUPAC name of sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate (CID 23672334) is sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate.
What is the SMILES notation for sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate?
The canonical SMILES for sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate is O=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate?
The InChIKey is YZLGIRGCZODDCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O9S.Na/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 sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate?
sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate has a molecular weight of 356.28 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 sodium 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate is sourced from PubChem (CID 23672334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).