5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid

C11H15FO5S2 — CID 123168445

IUPAC5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H15FO5S2/c12-10-4-6-11(7-5-10)18(13,14)8-2-1-3-9-19(15,16)17/h4-7H,1-3,8-9H2,(H,15,16,17)
InChIKeyXLABROCSQHIUFY-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.66
Rot. Bonds7

About 5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid

5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid (PubChem CID 123168445) has the molecular formula C11H15FO5S2 and a molecular weight of 310.37 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid
PubChem CID123168445
Molecular FormulaC11H15FO5S2
Molecular Weight310.37 g/mol
Exact Mass310.03
IUPAC Name5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H15FO5S2/c12-10-4-6-11(7-5-10)18(13,14)8-2-1-3-9-19(15,16)17/h4-7H,1-3,8-9H2,(H,15,16,17)
InChIKeyXLABROCSQHIUFY-UHFFFAOYSA-N
XLogP1.66
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 123592456
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3-(4-fluorophenyl)sulfonylpropyl-tritritiooxysilane
CID 140697839
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
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CID 18172926
3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid
CID 119911146
3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 11673206
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
N-[3-(4-fluorophenyl)sulfonylpropyl]-2-methylpropan-1-amine
CID 64639829

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid?
The IUPAC name of 5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid (CID 123168445) is 5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid?
The canonical SMILES for 5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid is O=S(=O)(O)CCCCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid?
The InChIKey is XLABROCSQHIUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO5S2/c12-10-4-6-11(7-5-10)18(13,14)8-2-1-3-9-19(15,16)17/h4-7H,1-3,8-9H2,(H,15,16,17).
What are the key properties of 5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid?
5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid has a molecular weight of 310.37 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid is sourced from PubChem (CID 123168445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).