4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid

C14H16O8S2Si — CID 132580351

IUPAC4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid
SMILESCO[Si](OC)(c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H16O8S2Si/c1-21-25(22-2,13-7-3-11(4-8-13)23(15,16)17)14-9-5-12(6-10-14)24(18,19)20/h3-10H,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyIVPHXPPZDGMHNL-UHFFFAOYSA-N
MW404.49 g/mol
LogP0.03
Rot. Bonds6

About 4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid

4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid (PubChem CID 132580351) has the molecular formula C14H16O8S2Si and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid
PubChem CID132580351
Molecular FormulaC14H16O8S2Si
Molecular Weight404.49 g/mol
Exact Mass404.01
IUPAC Name4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid
SMILESCO[Si](OC)(c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H16O8S2Si/c1-21-25(22-2,13-7-3-11(4-8-13)23(15,16)17)14-9-5-12(6-10-14)24(18,19)20/h3-10H,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyIVPHXPPZDGMHNL-UHFFFAOYSA-N
XLogP0.03
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-fluorobenzenesulfonic acid;hydrochloride
CID 87503782
4-[2-[dimethoxy(methyl)silyl]ethyl]benzenesulfonic acid;methoxy(trimethyl)silane
CID 157471412
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625

Frequently Asked Questions

What is the IUPAC name of 4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid?
The IUPAC name of 4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid (CID 132580351) is 4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid.
What is the SMILES notation for 4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid?
The canonical SMILES for 4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid is CO[Si](OC)(c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid?
The InChIKey is IVPHXPPZDGMHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O8S2Si/c1-21-25(22-2,13-7-3-11(4-8-13)23(15,16)17)14-9-5-12(6-10-14)24(18,19)20/h3-10H,1-2H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid?
4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid has a molecular weight of 404.49 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethoxy-(4-sulfophenyl)silyl]benzenesulfonic acid is sourced from PubChem (CID 132580351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).