[4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C13H17F3NO5S2- — CID 155765022

IUPAC[4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCCOCC(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H17F3NO5S2/c1-3-8-22-9-10(2)11-4-6-12(7-5-11)23(18,19)17-24(20,21)13(14,15)16/h4-7,10H,3,8-9H2,1-2H3/q-1
InChIKeyZMFPNXJRLIBOFK-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.13
Rot. Bonds8

About [4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 155765022) has the molecular formula C13H17F3NO5S2- and a molecular weight of 388.41 g/mol. Its IUPAC name is [4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID155765022
Molecular FormulaC13H17F3NO5S2-
Molecular Weight388.41 g/mol
Exact Mass388.05
IUPAC Name[4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCCOCC(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H17F3NO5S2/c1-3-8-22-9-10(2)11-4-6-12(7-5-11)23(18,19)17-24(20,21)13(14,15)16/h4-7,10H,3,8-9H2,1-2H3/q-1
InChIKeyZMFPNXJRLIBOFK-UHFFFAOYSA-N
XLogP3.13
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155765023
carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 158994806
[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 155602041
dilithium;(4-butan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 161037744
1-fluoro-4-(1-propoxypropan-2-yl)benzene
CID 89390426
[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58031038
[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140789669
4-(1-pentoxypropan-2-yl)phenol
CID 18950152
[4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 164777615
[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 102155742
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
4-(1-ethoxypropan-2-yl)phenol
CID 91168138

Frequently Asked Questions

What is the IUPAC name of [4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 155765022) is [4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCCOCC(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is ZMFPNXJRLIBOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3NO5S2/c1-3-8-22-9-10(2)11-4-6-12(7-5-11)23(18,19)17-24(20,21)13(14,15)16/h4-7,10H,3,8-9H2,1-2H3/q-1.
What are the key properties of [4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 388.41 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 155765022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).