2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid

C20H26O11S — CID 172844616

IUPAC2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid
SMILESCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(CC(=O)O)C(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C20H26O11S/c1-11-3-5-12(6-4-11)32(27,28)30-10-16-14(8-18(23)24)13(7-17(21)22)15(9-19(25)26)20(29-2)31-16/h3-6,13-16,20H,7-10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyXGDRLMGRPOSXLO-UHFFFAOYSA-N
MW474.48 g/mol
LogP1.34
Rot. Bonds11

About 2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid

2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid (PubChem CID 172844616) has the molecular formula C20H26O11S and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid
PubChem CID172844616
Molecular FormulaC20H26O11S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC Name2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid
SMILESCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(CC(=O)O)C(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C20H26O11S/c1-11-3-5-12(6-4-11)32(27,28)30-10-16-14(8-18(23)24)13(7-17(21)22)15(9-19(25)26)20(29-2)31-16/h3-6,13-16,20H,7-10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyXGDRLMGRPOSXLO-UHFFFAOYSA-N
XLogP1.34
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid?
The IUPAC name of 2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid (CID 172844616) is 2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid is COC1OC(COS(=O)(=O)c2ccc(C)cc2)C(CC(=O)O)C(CC(=O)O)C1CC(=O)O.
What is the InChIKey of 2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid?
The InChIKey is XGDRLMGRPOSXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O11S/c1-11-3-5-12(6-4-11)32(27,28)30-10-16-14(8-18(23)24)13(7-17(21)22)15(9-19(25)26)20(29-2)31-16/h3-6,13-16,20H,7-10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid?
2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid has a molecular weight of 474.48 g/mol, XLogP of 1.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(carboxymethyl)-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl]acetic acid is sourced from PubChem (CID 172844616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).