(2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid

C19H20O8S2 — CID 25188734

IUPAC(2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc([C@H]2O[C@@H](C(=O)O)C[C@]2(O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H20O8S2/c1-28(23,24)14-7-3-12(4-8-14)17-19(22,11-16(27-17)18(20)21)13-5-9-15(10-6-13)29(2,25)26/h3-10,16-17,22H,11H2,1-2H3,(H,20,21)/t16-,17-,19+/m1/s1
InChIKeyMHANMXZNTZRXMT-LMMKCTJWSA-N
MW440.50 g/mol
LogP1.30
Rot. Bonds5

About (2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid

(2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid (PubChem CID 25188734) has the molecular formula C19H20O8S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid
PubChem CID25188734
Molecular FormulaC19H20O8S2
Molecular Weight440.50 g/mol
Exact Mass440.06
IUPAC Name(2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc([C@H]2O[C@@H](C(=O)O)C[C@]2(O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H20O8S2/c1-28(23,24)14-7-3-12(4-8-14)17-19(22,11-16(27-17)18(20)21)13-5-9-15(10-6-13)29(2,25)26/h3-10,16-17,22H,11H2,1-2H3,(H,20,21)/t16-,17-,19+/m1/s1
InChIKeyMHANMXZNTZRXMT-LMMKCTJWSA-N
XLogP1.30
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid (CID 25188734) is (2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid is CS(=O)(=O)c1ccc([C@H]2O[C@@H](C(=O)O)C[C@]2(O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid?
The InChIKey is MHANMXZNTZRXMT-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H20O8S2/c1-28(23,24)14-7-3-12(4-8-14)17-19(22,11-16(27-17)18(20)21)13-5-9-15(10-6-13)29(2,25)26/h3-10,16-17,22H,11H2,1-2H3,(H,20,21)/t16-,17-,19+/m1/s1.
What are the key properties of (2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid?
(2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 25188734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).