2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid

C34H32O12S2 — CID 11273992

IUPAC2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid
SMILESCOc1cc(C2C(C(=O)O)C(c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)C2C(=O)O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H32O12S2/c1-19-5-11-23(12-6-19)47(39,40)45-25-15-9-21(17-27(25)43-3)29-31(33(35)36)30(32(29)34(37)38)22-10-16-26(28(18-22)44-4)46-48(41,42)24-13-7-20(2)8-14-24/h5-18,29-32H,1-4H3,(H,35,36)(H,37,38)
InChIKeyDUNGQCSNKNFXDX-UHFFFAOYSA-N
MW696.75 g/mol
LogP5.14
Rot. Bonds12

About 2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid

2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid (PubChem CID 11273992) has the molecular formula C34H32O12S2 and a molecular weight of 696.75 g/mol. Its IUPAC name is 2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid
PubChem CID11273992
Molecular FormulaC34H32O12S2
Molecular Weight696.75 g/mol
Exact Mass696.13
IUPAC Name2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid
SMILESCOc1cc(C2C(C(=O)O)C(c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)C2C(=O)O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H32O12S2/c1-19-5-11-23(12-6-19)47(39,40)45-25-15-9-21(17-27(25)43-3)29-31(33(35)36)30(32(29)34(37)38)22-10-16-26(28(18-22)44-4)46-48(41,42)24-13-7-20(2)8-14-24/h5-18,29-32H,1-4H3,(H,35,36)(H,37,38)
InChIKeyDUNGQCSNKNFXDX-UHFFFAOYSA-N
XLogP5.14
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 55.14
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

2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11429153
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 20811104
[2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 131974361
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 50871461
[(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
CID 11475317
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate
CID 11203190
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
CID 11353532

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid (CID 11273992) is 2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid is COc1cc(C2C(C(=O)O)C(c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)C2C(=O)O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid?
The InChIKey is DUNGQCSNKNFXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O12S2/c1-19-5-11-23(12-6-19)47(39,40)45-25-15-9-21(17-27(25)43-3)29-31(33(35)36)30(32(29)34(37)38)22-10-16-26(28(18-22)44-4)46-48(41,42)24-13-7-20(2)8-14-24/h5-18,29-32H,1-4H3,(H,35,36)(H,37,38).
What are the key properties of 2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid?
2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid has a molecular weight of 696.75 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 11273992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).