fluorobenzene;propane-1-sulfonic acid

C9H13FO3S — CID 174515950

IUPACfluorobenzene;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.Fc1ccccc1
InChIInChI=1S/C6H5F.C3H8O3S/c7-6-4-2-1-3-5-6;1-2-3-7(4,5)6/h1-5H;2-3H2,1H3,(H,4,5,6)
InChIKeyINFYMNWIFWKOPC-UHFFFAOYSA-N
MW220.26 g/mol
LogP2.11
Rot. Bonds2

About fluorobenzene;propane-1-sulfonic acid

fluorobenzene;propane-1-sulfonic acid (PubChem CID 174515950) has the molecular formula C9H13FO3S and a molecular weight of 220.26 g/mol. Its IUPAC name is fluorobenzene;propane-1-sulfonic acid.

Molecular Properties

Compound Namefluorobenzene;propane-1-sulfonic acid
PubChem CID174515950
Molecular FormulaC9H13FO3S
Molecular Weight220.26 g/mol
Exact Mass220.06
IUPAC Namefluorobenzene;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.Fc1ccccc1
InChIInChI=1S/C6H5F.C3H8O3S/c7-6-4-2-1-3-5-6;1-2-3-7(4,5)6/h1-5H;2-3H2,1H3,(H,4,5,6)
InChIKeyINFYMNWIFWKOPC-UHFFFAOYSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid
CID 173055418
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
fluorobenzene;hexane
CID 158112243
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
hydrazine;propane-1-sulfonic acid
CID 159325511
isoquinoline;propane-1-sulfonic acid
CID 23498188
fluorobenzene;propanoyl chloride
CID 161139565
butane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 174383117
CID 160603614
CID 160603614
fluoro(1,2,3,4,5,6-13C6)cyclohexatriene
CID 76973692
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;propane-1-sulfonic acid?
The IUPAC name of fluorobenzene;propane-1-sulfonic acid (CID 174515950) is fluorobenzene;propane-1-sulfonic acid.
What is the SMILES notation for fluorobenzene;propane-1-sulfonic acid?
The canonical SMILES for fluorobenzene;propane-1-sulfonic acid is CCCS(=O)(=O)O.Fc1ccccc1.
What is the InChIKey of fluorobenzene;propane-1-sulfonic acid?
The InChIKey is INFYMNWIFWKOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F.C3H8O3S/c7-6-4-2-1-3-5-6;1-2-3-7(4,5)6/h1-5H;2-3H2,1H3,(H,4,5,6).
What are the key properties of fluorobenzene;propane-1-sulfonic acid?
fluorobenzene;propane-1-sulfonic acid has a molecular weight of 220.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;propane-1-sulfonic acid is sourced from PubChem (CID 174515950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).