4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid

C13H12O9S3 — CID 159013047

IUPAC4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)CS(=O)(=O)c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C13H12O9S3/c14-9-5-10(15)7-13(6-9)24(18,19)8-23(16,17)11-1-3-12(4-2-11)25(20,21)22/h1-7,14-15H,8H2,(H,20,21,22)
InChIKeyFDAUYCWSGFKIPW-UHFFFAOYSA-N
MW408.43 g/mol
LogP0.55
Rot. Bonds5

About 4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid

4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid (PubChem CID 159013047) has the molecular formula C13H12O9S3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid
PubChem CID159013047
Molecular FormulaC13H12O9S3
Molecular Weight408.43 g/mol
Exact Mass407.96
IUPAC Name4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)CS(=O)(=O)c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C13H12O9S3/c14-9-5-10(15)7-13(6-9)24(18,19)8-23(16,17)11-1-3-12(4-2-11)25(20,21)22/h1-7,14-15H,8H2,(H,20,21,22)
InChIKeyFDAUYCWSGFKIPW-UHFFFAOYSA-N
XLogP0.55
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,5-dihydroxyphenyl)ethenyl]benzenesulfonic acid
CID 173073405
CID 131880553
CID 131880553
bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741
4-propylsulfonylbenzenesulfonic acid
CID 163962227
formaldehyde;4-hydroxybenzenesulfonic acid;4-(4-hydroxyphenyl)sulfonylphenol
CID 170852655
3-amino-5-hydroxybenzenesulfonic acid
CID 19969116
sodium;hydride;4-(4-hydroxyphenyl)benzenesulfonic acid
CID 173457046
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-ethylbenzenesulfonic acid
CID 144748480
azane;3-hydroxy-5-methylbenzenesulfonic acid
CID 131888461
4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
CID 159433039

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid?
The IUPAC name of 4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid (CID 159013047) is 4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid?
The canonical SMILES for 4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(S(=O)(=O)CS(=O)(=O)c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid?
The InChIKey is FDAUYCWSGFKIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O9S3/c14-9-5-10(15)7-13(6-9)24(18,19)8-23(16,17)11-1-3-12(4-2-11)25(20,21)22/h1-7,14-15H,8H2,(H,20,21,22).
What are the key properties of 4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid?
4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid has a molecular weight of 408.43 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid is sourced from PubChem (CID 159013047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).