3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide

C9H18F3NO3S — CID 82958831

IUPAC3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide
SMILESCC(CCOCCC(F)(F)F)CCS(N)(=O)=O
InChIInChI=1S/C9H18F3NO3S/c1-8(3-7-17(13,14)15)2-5-16-6-4-9(10,11)12/h8H,2-7H2,1H3,(H2,13,14,15)
InChIKeyUUIXUCJLVBZWFS-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.66
Rot. Bonds8

About 3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide

3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide (PubChem CID 82958831) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide.

Molecular Properties

Compound Name3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide
PubChem CID82958831
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Name3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide
SMILESCC(CCOCCC(F)(F)F)CCS(N)(=O)=O
InChIInChI=1S/C9H18F3NO3S/c1-8(3-7-17(13,14)15)2-5-16-6-4-9(10,11)12/h8H,2-7H2,1H3,(H2,13,14,15)
InChIKeyUUIXUCJLVBZWFS-UHFFFAOYSA-N
XLogP1.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide?
The IUPAC name of 3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide (CID 82958831) is 3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide.
What is the SMILES notation for 3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide?
The canonical SMILES for 3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide is CC(CCOCCC(F)(F)F)CCS(N)(=O)=O.
What is the InChIKey of 3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide?
The InChIKey is UUIXUCJLVBZWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO3S/c1-8(3-7-17(13,14)15)2-5-16-6-4-9(10,11)12/h8H,2-7H2,1H3,(H2,13,14,15).
What are the key properties of 3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide?
3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide has a molecular weight of 277.31 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3,3,3-trifluoropropoxy)pentane-1-sulfonamide is sourced from PubChem (CID 82958831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).