3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride

C6H10ClF3O3S — CID 66277479

IUPAC3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride
SMILESCC(OCCCS(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C6H10ClF3O3S/c1-5(6(8,9)10)13-3-2-4-14(7,11)12/h5H,2-4H2,1H3
InChIKeyMLKCJMUSHZNYQZ-UHFFFAOYSA-N
MW254.66 g/mol
LogP1.91
Rot. Bonds5

About 3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride

3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride (PubChem CID 66277479) has the molecular formula C6H10ClF3O3S and a molecular weight of 254.66 g/mol. Its IUPAC name is 3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride
PubChem CID66277479
Molecular FormulaC6H10ClF3O3S
Molecular Weight254.66 g/mol
Exact Mass254.00
IUPAC Name3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride
SMILESCC(OCCCS(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C6H10ClF3O3S/c1-5(6(8,9)10)13-3-2-4-14(7,11)12/h5H,2-4H2,1H3
InChIKeyMLKCJMUSHZNYQZ-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Propan-2-yloxy)ethane-1-sulfonyl chloride
CID 56828872
2-Methoxypropane-1-sulfonyl chloride
CID 71757010
2-(2,2-Difluoroethoxy)ethane-1-sulfonyl chloride
CID 75480959
3-(Propan-2-yloxy)propane-1-sulfonyl chloride
CID 64198864
3-(2,2-Difluoroethoxy)propane-1-sulfonyl chloride
CID 82010144
3-Methoxybutane-1-sulfonyl chloride
CID 115650250
2-Methyl-2-(2,2,2-trifluoroethoxy)propane-1-sulfonyl chloride
CID 137949447
3,3,3-Trifluoro-2-(methoxymethyl)propane-1-sulfonyl chloride
CID 170915267
Propan-2-yl 1,1-difluoroethanesulfonate
CID 134896563
1,1,1,3,3,3-Hexafluoropropan-2-yl butane-2-sulfonate
CID 20811119
2,2,2-Trifluoroethyl butane-2-sulfonate
CID 20811121
2-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)ethanesulfonyl chloride
CID 21973136

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride?
The IUPAC name of 3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride (CID 66277479) is 3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride is CC(OCCCS(=O)(=O)Cl)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride?
The InChIKey is MLKCJMUSHZNYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClF3O3S/c1-5(6(8,9)10)13-3-2-4-14(7,11)12/h5H,2-4H2,1H3.
What are the key properties of 3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride?
3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride has a molecular weight of 254.66 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoropropan-2-yloxy)propane-1-sulfonyl chloride is sourced from PubChem (CID 66277479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).