4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid

C10H12F2O4S — CID 146316742

IUPAC4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCC(F)(F)CO)cc1
InChIInChI=1S/C10H12F2O4S/c11-10(12,7-13)6-5-8-1-3-9(4-2-8)17(14,15)16/h1-4,13H,5-7H2,(H,14,15,16)
InChIKeyVMOWDHAGXJYGSC-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.49
Rot. Bonds5

About 4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid

4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid (PubChem CID 146316742) has the molecular formula C10H12F2O4S and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid
PubChem CID146316742
Molecular FormulaC10H12F2O4S
Molecular Weight266.26 g/mol
Exact Mass266.04
IUPAC Name4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCC(F)(F)CO)cc1
InChIInChI=1S/C10H12F2O4S/c11-10(12,7-13)6-5-8-1-3-9(4-2-8)17(14,15)16/h1-4,13H,5-7H2,(H,14,15,16)
InChIKeyVMOWDHAGXJYGSC-UHFFFAOYSA-N
XLogP1.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
4-(4-Oxidanylbutyl)benzenesulfonamide
CID 15707361
4-(2-Hydroxyethyl)benzenesulfonamide
CID 10375558
4-(3-Hydroxypropyl)benzene-1-sulfonamide
CID 15707360
Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
CID 67942
4-(5-Hydroxypentyl)benzene-1-sulfonamide
CID 15707362
Trifluoro-methanesulfonic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10759040
3-Fluoro-4-(3-hydroxypropyl)benzenesulfonamide
CID 15707369
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate
CID 299932
2,2,3,3,4,4,4-Heptafluorobutyl 4-methylbenzene-1-sulfonate
CID 2063399
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate
CID 12033153
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-methylbenzene-1-sulfonate
CID 86642966

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid?
The IUPAC name of 4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid (CID 146316742) is 4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid.
What is the SMILES notation for 4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid?
The canonical SMILES for 4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(CCC(F)(F)CO)cc1.
What is the InChIKey of 4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid?
The InChIKey is VMOWDHAGXJYGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4S/c11-10(12,7-13)6-5-8-1-3-9(4-2-8)17(14,15)16/h1-4,13H,5-7H2,(H,14,15,16).
What are the key properties of 4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid?
4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid has a molecular weight of 266.26 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoro-4-hydroxybutyl)benzenesulfonic acid is sourced from PubChem (CID 146316742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).