(7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate

C13H17F4NO4S — CID 134938944

IUPAC(7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCCCCC(CC(F)(F)F)S(=O)(=O)F
InChIInChI=1S/C13H17F4NO4S/c1-18-7-4-6-11(18)12(19)22-8-3-2-5-10(23(17,20)21)9-13(14,15)16/h4,6-7,10H,2-3,5,8-9H2,1H3
InChIKeyQDMBTUXSUZSQRZ-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.97
Rot. Bonds8

About (7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate

(7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate (PubChem CID 134938944) has the molecular formula C13H17F4NO4S and a molecular weight of 359.34 g/mol. Its IUPAC name is (7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate
PubChem CID134938944
Molecular FormulaC13H17F4NO4S
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name(7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCCCCC(CC(F)(F)F)S(=O)(=O)F
InChIInChI=1S/C13H17F4NO4S/c1-18-7-4-6-11(18)12(19)22-8-3-2-5-10(23(17,20)21)9-13(14,15)16/h4,6-7,10H,2-3,5,8-9H2,1H3
InChIKeyQDMBTUXSUZSQRZ-UHFFFAOYSA-N
XLogP2.97
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.97
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

6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate
CID 171341955
3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609431
[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate
CID 7229032
2-(2-fluorophenoxy)ethyl 1-methylpyrrole-2-carboxylate
CID 84602073
(3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate
CID 174886318
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647715
propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609419
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 2629196
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7284641
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
1-(1-methylpyrrol-2-yl)-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010269

Frequently Asked Questions

What is the IUPAC name of (7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate?
The IUPAC name of (7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate (CID 134938944) is (7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate?
The canonical SMILES for (7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCCCCC(CC(F)(F)F)S(=O)(=O)F.
What is the InChIKey of (7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate?
The InChIKey is QDMBTUXSUZSQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO4S/c1-18-7-4-6-11(18)12(19)22-8-3-2-5-10(23(17,20)21)9-13(14,15)16/h4,6-7,10H,2-3,5,8-9H2,1H3.
What are the key properties of (7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate?
(7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate has a molecular weight of 359.34 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7,7-trifluoro-5-fluorosulfonylheptyl) 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 134938944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).