(2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid

C18H18O10S2 — CID 11520707

IUPAC(2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid
SMILESCc1ccc(S(=O)(=O)O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18O10S2/c1-11-3-7-13(8-4-11)29(23,24)27-15(17(19)20)16(18(21)22)28-30(25,26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1
InChIKeyBADNBCOGFVYPRJ-HZPDHXFCSA-N
MW458.47 g/mol
LogP1.32
Rot. Bonds9

About (2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid

(2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid (PubChem CID 11520707) has the molecular formula C18H18O10S2 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid
PubChem CID11520707
Molecular FormulaC18H18O10S2
Molecular Weight458.47 g/mol
Exact Mass458.03
IUPAC Name(2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid
SMILESCc1ccc(S(=O)(=O)O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18O10S2/c1-11-3-7-13(8-4-11)29(23,24)27-15(17(19)20)16(18(21)22)28-30(25,26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1
InChIKeyBADNBCOGFVYPRJ-HZPDHXFCSA-N
XLogP1.32
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
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 (2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid?
The IUPAC name of (2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid (CID 11520707) is (2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid?
The canonical SMILES for (2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid is Cc1ccc(S(=O)(=O)O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid?
The InChIKey is BADNBCOGFVYPRJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18O10S2/c1-11-3-7-13(8-4-11)29(23,24)27-15(17(19)20)16(18(21)22)28-30(25,26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid?
(2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid has a molecular weight of 458.47 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis-(4-methylphenyl)sulfonyloxybutanedioic acid is sourced from PubChem (CID 11520707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).