5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate

C33H27O11S- — CID 58340341

IUPAC5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate
SMILESCCC(=O)c1cc(Oc2ccc(C(=O)O)c(C(=O)Cc3ccc(Oc4ccc(C)cc4C)c(S(=O)(=O)[O-])c3)c2)ccc1C(=O)O
InChIInChI=1S/C33H28O11S/c1-4-27(34)25-16-21(7-9-23(25)32(36)37)43-22-8-10-24(33(38)39)26(17-22)28(35)14-20-6-12-30(31(15-20)45(40,41)42)44-29-11-5-18(2)13-19(29)3/h5-13,15-17H,4,14H2,1-3H3,(H,36,37)(H,38,39)(H,40,41,42)/p-1
InChIKeyREFDQZVQUQCEBK-UHFFFAOYSA-M
MW631.63 g/mol
LogP6.21
Rot. Bonds12

About 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate

5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate (PubChem CID 58340341) has the molecular formula C33H27O11S- and a molecular weight of 631.63 g/mol. Its IUPAC name is 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate.

Molecular Properties

Compound Name5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate
PubChem CID58340341
Molecular FormulaC33H27O11S-
Molecular Weight631.63 g/mol
Exact Mass631.13
IUPAC Name5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate
SMILESCCC(=O)c1cc(Oc2ccc(C(=O)O)c(C(=O)Cc3ccc(Oc4ccc(C)cc4C)c(S(=O)(=O)[O-])c3)c2)ccc1C(=O)O
InChIInChI=1S/C33H28O11S/c1-4-27(34)25-16-21(7-9-23(25)32(36)37)43-22-8-10-24(33(38)39)26(17-22)28(35)14-20-6-12-30(31(15-20)45(40,41)42)44-29-11-5-18(2)13-19(29)3/h5-13,15-17H,4,14H2,1-3H3,(H,36,37)(H,38,39)(H,40,41,42)/p-1
InChIKeyREFDQZVQUQCEBK-UHFFFAOYSA-M
XLogP6.21
TPSA184.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.63
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate with MolForge

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Related Compounds

4-[4-carboxy-3-[2-[4-[4-methyl-2-[[(5E)-7-methyl-5-[(7E)-7-(7-methylidene-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylidene]-3,7-dihydro-2H-thieno[3,4-b][1,4]dioxin-6-ium-6-yl]methyl]phenoxy]-3-sulfophenyl]acetyl]phenoxy]-2-propanoylbenzoic acid
CID 158579161
2-bromo-4-(2,4-dimethylphenoxy)benzoic acid
CID 107282422
2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 130396430
argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid
CID 159498505
1-[5-(2,4-dimethylphenoxy)-2-methylphenyl]ethanone
CID 59067571
2-[4-(2-hydroxyethyl)phenoxy]-4-methylbenzoic acid
CID 107708690
2-ethyl-4-methylbenzoic acid
CID 19886963
4-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzoic acid
CID 63513502
sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate
CID 140825033
3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid
CID 88652542
2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid
CID 70897504
1-(2,5-dimethylphenyl)-2-(4-methoxyphenyl)ethanone
CID 43337271

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate?
The IUPAC name of 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate (CID 58340341) is 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate.
What is the SMILES notation for 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate?
The canonical SMILES for 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate is CCC(=O)c1cc(Oc2ccc(C(=O)O)c(C(=O)Cc3ccc(Oc4ccc(C)cc4C)c(S(=O)(=O)[O-])c3)c2)ccc1C(=O)O.
What is the InChIKey of 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate?
The InChIKey is REFDQZVQUQCEBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H28O11S/c1-4-27(34)25-16-21(7-9-23(25)32(36)37)43-22-8-10-24(33(38)39)26(17-22)28(35)14-20-6-12-30(31(15-20)45(40,41)42)44-29-11-5-18(2)13-19(29)3/h5-13,15-17H,4,14H2,1-3H3,(H,36,37)(H,38,39)(H,40,41,42)/p-1.
What are the key properties of 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate?
5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate has a molecular weight of 631.63 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate is sourced from PubChem (CID 58340341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).