2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid

C26H38O17S2Si2 — CID 140700196

IUPAC2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid
SMILESCO[Si](CCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCC[Si](OC)(OC)OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)(OC)OC
InChIInChI=1S/C26H38O17S2Si2/c1-35-46(36-2,37-3)15-7-13-41-25(27)19-9-11-21(23(17-19)44(29,30)31)43-22-12-10-20(18-24(22)45(32,33)34)26(28)42-14-8-16-47(38-4,39-5)40-6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,30,31)(H,32,33,34)
InChIKeyBUOVOKOWNBXXKM-UHFFFAOYSA-N
MW742.88 g/mol
LogP2.82
Rot. Bonds20

About 2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid

2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid (PubChem CID 140700196) has the molecular formula C26H38O17S2Si2 and a molecular weight of 742.88 g/mol. Its IUPAC name is 2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid
PubChem CID140700196
Molecular FormulaC26H38O17S2Si2
Molecular Weight742.88 g/mol
Exact Mass742.11
IUPAC Name2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid
SMILESCO[Si](CCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCC[Si](OC)(OC)OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)(OC)OC
InChIInChI=1S/C26H38O17S2Si2/c1-35-46(36-2,37-3)15-7-13-41-25(27)19-9-11-21(23(17-19)44(29,30)31)43-22-12-10-20(18-24(22)45(32,33)34)26(28)42-14-8-16-47(38-4,39-5)40-6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,30,31)(H,32,33,34)
InChIKeyBUOVOKOWNBXXKM-UHFFFAOYSA-N
XLogP2.82
TPSA225.95 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

3-trimethoxysilylpropyl 4-aminobenzoate
CID 142678171
CID 87698149
CID 87698149
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
3-fluoropropyl 3-amino-4-methoxybenzoate
CID 81113544
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444024
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698532

Frequently Asked Questions

What is the IUPAC name of 2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid (CID 140700196) is 2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid is CO[Si](CCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCC[Si](OC)(OC)OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)(OC)OC.
What is the InChIKey of 2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid?
The InChIKey is BUOVOKOWNBXXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O17S2Si2/c1-35-46(36-2,37-3)15-7-13-41-25(27)19-9-11-21(23(17-19)44(29,30)31)43-22-12-10-20(18-24(22)45(32,33)34)26(28)42-14-8-16-47(38-4,39-5)40-6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,30,31)(H,32,33,34).
What are the key properties of 2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid?
2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid has a molecular weight of 742.88 g/mol, XLogP of 2.82, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-sulfo-4-(3-trimethoxysilylpropoxycarbonyl)phenoxy]-5-(3-trimethoxysilylpropoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 140700196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).