bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate

C18H18O10S2 — CID 12943950

IUPACbis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
SMILESCc1ccc(S(=O)(=O)OC(=O)C(O)C(O)C(=O)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O10S2/c1-11-3-7-13(8-4-11)29(23,24)27-17(21)15(19)16(20)18(22)28-30(25,26)14-9-5-12(2)6-10-14/h3-10,15-16,19-20H,1-2H3
InChIKeyCESBNYYLLUSMTM-UHFFFAOYSA-N
MW458.47 g/mol
LogP0.19
Rot. Bonds7

About bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate

bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate (PubChem CID 12943950) has the molecular formula C18H18O10S2 and a molecular weight of 458.47 g/mol. Its IUPAC name is bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
PubChem CID12943950
Molecular FormulaC18H18O10S2
Molecular Weight458.47 g/mol
Exact Mass458.03
IUPAC Namebis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
SMILESCc1ccc(S(=O)(=O)OC(=O)C(O)C(O)C(=O)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O10S2/c1-11-3-7-13(8-4-11)29(23,24)27-17(21)15(19)16(20)18(22)28-30(25,26)14-9-5-12(2)6-10-14/h3-10,15-16,19-20H,1-2H3
InChIKeyCESBNYYLLUSMTM-UHFFFAOYSA-N
XLogP0.19
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
1-trimethylsilylethenyl 4-methylbenzenesulfonate
CID 135085885
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
amino 4-methylbenzenesulfonate
CID 10965249
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 174911787
ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 134963729
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122677510

Frequently Asked Questions

What is the IUPAC name of bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate?
The IUPAC name of bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate (CID 12943950) is bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate?
The canonical SMILES for bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate is Cc1ccc(S(=O)(=O)OC(=O)C(O)C(O)C(=O)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate?
The InChIKey is CESBNYYLLUSMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O10S2/c1-11-3-7-13(8-4-11)29(23,24)27-17(21)15(19)16(20)18(22)28-30(25,26)14-9-5-12(2)6-10-14/h3-10,15-16,19-20H,1-2H3.
What are the key properties of bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate?
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate has a molecular weight of 458.47 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 12943950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).