4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide

C9H18F3NO3S2 — CID 103943156

IUPAC4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCSCCCO
InChIInChI=1S/C9H18F3NO3S2/c10-9(11,12)3-1-8-18(15,16)13-4-7-17-6-2-5-14/h13-14H,1-8H2
InChIKeyXELMDPKXHHRBLC-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.36
Rot. Bonds10

About 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide

4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide (PubChem CID 103943156) has the molecular formula C9H18F3NO3S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide
PubChem CID103943156
Molecular FormulaC9H18F3NO3S2
Molecular Weight309.38 g/mol
Exact Mass309.07
IUPAC Name4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCSCCCO
InChIInChI=1S/C9H18F3NO3S2/c10-9(11,12)3-1-8-18(15,16)13-4-7-17-6-2-5-14/h13-14H,1-8H2
InChIKeyXELMDPKXHHRBLC-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide (CID 103943156) is 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCSCCCO.
What is the InChIKey of 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide?
The InChIKey is XELMDPKXHHRBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO3S2/c10-9(11,12)3-1-8-18(15,16)13-4-7-17-6-2-5-14/h13-14H,1-8H2.
What are the key properties of 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide has a molecular weight of 309.38 g/mol, XLogP of 1.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 103943156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).