zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate

C34H34O12S2Zn — CID 100952039

IUPACzinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate
SMILESCc1ccc(S(=O)(=O)CCCOc2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)CCCOc2ccc(C(=O)[O-])c([O-])c2)cc1.[Zn+2]
InChIInChI=1S/2C17H18O6S.Zn/c2*1-12-3-6-14(7-4-12)24(21,22)10-2-9-23-13-5-8-15(17(19)20)16(18)11-13;/h2*3-8,11,18H,2,9-10H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyJFIWDPYCBXNPHI-UHFFFAOYSA-L
MW764.16 g/mol
LogP3.31
Rot. Bonds14

About zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate

zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate (PubChem CID 100952039) has the molecular formula C34H34O12S2Zn and a molecular weight of 764.16 g/mol. Its IUPAC name is zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate.

Molecular Properties

Compound Namezinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate
PubChem CID100952039
Molecular FormulaC34H34O12S2Zn
Molecular Weight764.16 g/mol
Exact Mass762.08
IUPAC Namezinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate
SMILESCc1ccc(S(=O)(=O)CCCOc2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)CCCOc2ccc(C(=O)[O-])c([O-])c2)cc1.[Zn+2]
InChIInChI=1S/2C17H18O6S.Zn/c2*1-12-3-6-14(7-4-12)24(21,22)10-2-9-23-13-5-8-15(17(19)20)16(18)11-13;/h2*3-8,11,18H,2,9-10H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyJFIWDPYCBXNPHI-UHFFFAOYSA-L
XLogP3.31
TPSA207.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.16
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

L 648051
CID 122010
2-[3-[3-[2-Ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid
CID 10507666
(3R,4S)-4-{4-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-propylsulfanyl]-phenyl}-4-hydroxy-3-methyl-butyric acid
CID 6917955
3-[[2-[5-(4-Acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
CID 14097585
3-[1-[4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
CID 19382494
3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid
CID 14739826
2-[4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid
CID 19361970
4-((3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-oxobenzenebutanoic acid
CID 19884748
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168651
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one
CID 56641509
2-[3-(4-Fluorophenyl)-7-methoxy-2-(4-methylsulfonylphenyl)-4-oxochromen-8-yl]acetic acid
CID 76314154
4-((3-(4-Acetyl-3-hydroxy-2-propylphenoxy) propyl)thio)-beta-methyl-gamma-hydroxybenzene butanoic acid
CID 180600

Frequently Asked Questions

What is the IUPAC name of zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate?
The IUPAC name of zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate (CID 100952039) is zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate.
What is the SMILES notation for zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate?
The canonical SMILES for zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate is Cc1ccc(S(=O)(=O)CCCOc2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)CCCOc2ccc(C(=O)[O-])c([O-])c2)cc1.[Zn+2].
What is the InChIKey of zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate?
The InChIKey is JFIWDPYCBXNPHI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H18O6S.Zn/c2*1-12-3-6-14(7-4-12)24(21,22)10-2-9-23-13-5-8-15(17(19)20)16(18)11-13;/h2*3-8,11,18H,2,9-10H2,1H3,(H,19,20);/q;;+2/p-2.
What are the key properties of zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate?
zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate has a molecular weight of 764.16 g/mol, XLogP of 3.31, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-hydroxy-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid;4-[3-(4-methylphenyl)sulfonylpropoxy]-2-oxidobenzoate is sourced from PubChem (CID 100952039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).