2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid

C9H12O7S2 — CID 21305692

IUPAC2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(SOOO)ccc1CCCO
InChIInChI=1S/C9H12O7S2/c10-5-1-2-7-3-4-8(17-16-15-11)6-9(7)18(12,13)14/h3-4,6,10-11H,1-2,5H2,(H,12,13,14)
InChIKeyUMAURHWNZXCXQM-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.29
Rot. Bonds7

About 2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid

2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 21305692) has the molecular formula C9H12O7S2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID21305692
Molecular FormulaC9H12O7S2
Molecular Weight296.32 g/mol
Exact Mass296.00
IUPAC Name2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(SOOO)ccc1CCCO
InChIInChI=1S/C9H12O7S2/c10-5-1-2-7-3-4-8(17-16-15-11)6-9(7)18(12,13)14/h3-4,6,10-11H,1-2,5H2,(H,12,13,14)
InChIKeyUMAURHWNZXCXQM-UHFFFAOYSA-N
XLogP1.29
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
CID 87294261
3-hydroxy-5,7-bis(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 58969629
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid
CID 89222431
methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium
CID 21023417
2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid
CID 21044238
2-fluoro-7-(trioxidanylsulfanyl)-1H-naphtho[1,2-c]diazete-5-sulfonic acid
CID 58661258
3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid
CID 168831732
3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
CID 23531400
8-(3-hydroxypropyl)quinoline-5-sulfonic acid
CID 151309738
3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid
CID 59651291
2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 58907959

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 21305692) is 2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid is O=S(=O)(O)c1cc(SOOO)ccc1CCCO.
What is the InChIKey of 2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is UMAURHWNZXCXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7S2/c10-5-1-2-7-3-4-8(17-16-15-11)6-9(7)18(12,13)14/h3-4,6,10-11H,1-2,5H2,(H,12,13,14).
What are the key properties of 2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid?
2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 296.32 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 21305692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).