2,6-bis(methoxycarbonyl)benzenesulfonic acid

C10H10O7S — CID 18763498

IUPAC2,6-bis(methoxycarbonyl)benzenesulfonic acid
SMILESCOC(=O)c1cccc(C(=O)OC)c1S(=O)(=O)O
InChIInChI=1S/C10H10O7S/c1-16-9(11)6-4-3-5-7(10(12)17-2)8(6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)
InChIKeyQOVUSIZUVWPIAP-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.51
Rot. Bonds3

About 2,6-bis(methoxycarbonyl)benzenesulfonic acid

2,6-bis(methoxycarbonyl)benzenesulfonic acid (PubChem CID 18763498) has the molecular formula C10H10O7S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2,6-bis(methoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,6-bis(methoxycarbonyl)benzenesulfonic acid
PubChem CID18763498
Molecular FormulaC10H10O7S
Molecular Weight274.25 g/mol
Exact Mass274.01
IUPAC Name2,6-bis(methoxycarbonyl)benzenesulfonic acid
SMILESCOC(=O)c1cccc(C(=O)OC)c1S(=O)(=O)O
InChIInChI=1S/C10H10O7S/c1-16-9(11)6-4-3-5-7(10(12)17-2)8(6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)
InChIKeyQOVUSIZUVWPIAP-UHFFFAOYSA-N
XLogP0.51
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.51
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

Dimethyl isophthalate
CID 15088
Benzoic acid, 2-(aminosulfonyl)-, methyl ester
CID 42546
Sulfoisophthalic acid
CID 80714
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, potassium salt (1:1)
CID 516991
3-(Methoxycarbonyl)benzoic acid
CID 601880
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)
CID 45157439
Ethyl 2-(Aminosulfonyl)benzoate
CID 4652880
Benzoic acid, 3-(chlorosulfonyl)-, methyl ester
CID 113339
Benzoic acid, 2-(chlorosulfonyl)-3-methyl-, methyl ester
CID 10933885
Benzoic acid, 2-sulfo-, ammonium salt (1:1)
CID 44630471
1,3-Dimethyl 5-sulfoisophthalate
CID 67310
Trimethyl benzene-1,3,5-tricarboxylate
CID 75881

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(methoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 2,6-bis(methoxycarbonyl)benzenesulfonic acid (CID 18763498) is 2,6-bis(methoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 2,6-bis(methoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 2,6-bis(methoxycarbonyl)benzenesulfonic acid is COC(=O)c1cccc(C(=O)OC)c1S(=O)(=O)O.
What is the InChIKey of 2,6-bis(methoxycarbonyl)benzenesulfonic acid?
The InChIKey is QOVUSIZUVWPIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S/c1-16-9(11)6-4-3-5-7(10(12)17-2)8(6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15).
What are the key properties of 2,6-bis(methoxycarbonyl)benzenesulfonic acid?
2,6-bis(methoxycarbonyl)benzenesulfonic acid has a molecular weight of 274.25 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(methoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 18763498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).