difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid

C10H9F6NO3S — CID 167435003

IUPACdifluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid
SMILESCCCNc1c(F)c(F)c(C(F)(F)S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C10H9F6NO3S/c1-2-3-17-9-7(13)5(11)4(6(12)8(9)14)10(15,16)21(18,19)20/h17H,2-3H2,1H3,(H,18,19,20)
InChIKeyOUPYJACQSQCBOS-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.00
Rot. Bonds5

About difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid

difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid (PubChem CID 167435003) has the molecular formula C10H9F6NO3S and a molecular weight of 337.24 g/mol. Its IUPAC name is difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid.

Molecular Properties

Compound Namedifluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid
PubChem CID167435003
Molecular FormulaC10H9F6NO3S
Molecular Weight337.24 g/mol
Exact Mass337.02
IUPAC Namedifluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid
SMILESCCCNc1c(F)c(F)c(C(F)(F)S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C10H9F6NO3S/c1-2-3-17-9-7(13)5(11)4(6(12)8(9)14)10(15,16)21(18,19)20/h17H,2-3H2,1H3,(H,18,19,20)
InChIKeyOUPYJACQSQCBOS-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid?
The IUPAC name of difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid (CID 167435003) is difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid.
What is the SMILES notation for difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid?
The canonical SMILES for difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid is CCCNc1c(F)c(F)c(C(F)(F)S(=O)(=O)O)c(F)c1F.
What is the InChIKey of difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid?
The InChIKey is OUPYJACQSQCBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO3S/c1-2-3-17-9-7(13)5(11)4(6(12)8(9)14)10(15,16)21(18,19)20/h17H,2-3H2,1H3,(H,18,19,20).
What are the key properties of difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid?
difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid has a molecular weight of 337.24 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid is sourced from PubChem (CID 167435003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).