1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)

C10H10NaO7S — CID 45157439

IUPAC—
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);
InChIKeyYYYWHHMCKHITRA-UHFFFAOYSA-N
MW297.24 g/mol
LogP0.13
Rot. Bonds3

About 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)

1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1) (PubChem CID 45157439) has the molecular formula C10H10NaO7S and a molecular weight of 297.24 g/mol.

Molecular Properties

Compound Name1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)
PubChem CID45157439
Molecular FormulaC10H10NaO7S
Molecular Weight297.24 g/mol
Exact Mass297.00
IUPAC Name—
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);
InChIKeyYYYWHHMCKHITRA-UHFFFAOYSA-N
XLogP0.13
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 50.13
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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Frequently Asked Questions

What is the IUPAC name of 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)?
The IUPAC name of 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1) (CID 45157439) is not available.
What is the SMILES notation for 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)?
The canonical SMILES for 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1) is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1.[Na].
What is the InChIKey of 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)?
The InChIKey is YYYWHHMCKHITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);.
What are the key properties of 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)?
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1) has a molecular weight of 297.24 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1) is sourced from PubChem (CID 45157439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).