2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid

C12H10O11S — CID 54530923

IUPAC2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
SMILESO=C(O)COC(=O)c1cc(C(=O)OCC(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C12H10O11S/c13-9(14)4-22-11(17)6-1-7(12(18)23-5-10(15)16)3-8(2-6)24(19,20)21/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,19,20,21)
InChIKeyYWLVOPBHFGRIDR-UHFFFAOYSA-N
MW362.27 g/mol
LogP-0.58
Rot. Bonds7

About 2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid

2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid (PubChem CID 54530923) has the molecular formula C12H10O11S and a molecular weight of 362.27 g/mol. Its IUPAC name is 2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
PubChem CID54530923
Molecular FormulaC12H10O11S
Molecular Weight362.27 g/mol
Exact Mass361.99
IUPAC Name2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
SMILESO=C(O)COC(=O)c1cc(C(=O)OCC(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C12H10O11S/c13-9(14)4-22-11(17)6-1-7(12(18)23-5-10(15)16)3-8(2-6)24(19,20)21/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,19,20,21)
InChIKeyYWLVOPBHFGRIDR-UHFFFAOYSA-N
XLogP-0.58
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 5-0.58
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 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
CID 57489105
CID 57489105
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704
potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
CID 141132154
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid
CID 175022362
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
CID 141238931
3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
CID 18798115
3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid
CID 59993868

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid?
The IUPAC name of 2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid (CID 54530923) is 2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid.
What is the SMILES notation for 2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid?
The canonical SMILES for 2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid is O=C(O)COC(=O)c1cc(C(=O)OCC(=O)O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid?
The InChIKey is YWLVOPBHFGRIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O11S/c13-9(14)4-22-11(17)6-1-7(12(18)23-5-10(15)16)3-8(2-6)24(19,20)21/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,19,20,21).
What are the key properties of 2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid?
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid has a molecular weight of 362.27 g/mol, XLogP of -0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid is sourced from PubChem (CID 54530923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).