[[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate

C8H12F3NO5S — CID 162539305

IUPAC[[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate
SMILESCS(=O)(=O)ONC(=O)OC1(C(F)(F)F)CCCC1
InChIInChI=1S/C8H12F3NO5S/c1-18(14,15)17-12-6(13)16-7(8(9,10)11)4-2-3-5-7/h2-5H2,1H3,(H,12,13)
InChIKeyCGCDEFWNPFYRLL-UHFFFAOYSA-N
MW291.25 g/mol
LogP1.48
Rot. Bonds3

About [[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate

[[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate (PubChem CID 162539305) has the molecular formula C8H12F3NO5S and a molecular weight of 291.25 g/mol. Its IUPAC name is [[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate.

Molecular Properties

Compound Name[[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate
PubChem CID162539305
Molecular FormulaC8H12F3NO5S
Molecular Weight291.25 g/mol
Exact Mass291.04
IUPAC Name[[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate
SMILESCS(=O)(=O)ONC(=O)OC1(C(F)(F)F)CCCC1
InChIInChI=1S/C8H12F3NO5S/c1-18(14,15)17-12-6(13)16-7(8(9,10)11)4-2-3-5-7/h2-5H2,1H3,(H,12,13)
InChIKeyCGCDEFWNPFYRLL-UHFFFAOYSA-N
XLogP1.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate
CID 130411165
[1-(trifluoromethyl)cyclohexyl] 2-(1-adamantyl)-2-methylpropanoate
CID 71205184
[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70290394
(1-carbamoyloxycyclohexyl) methanesulfonate
CID 146454370
1-ethoxy-1-(trifluoromethyl)cyclopentane
CID 164600656
[1-(trifluoromethyl)cyclohexyl] formate
CID 56976282
(1-tert-butylcyclopentyl) acetate
CID 58430277
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate
CID 175325340
tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 92825862
(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate
CID 137432473
2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid
CID 138968394

Frequently Asked Questions

What is the IUPAC name of [[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate?
The IUPAC name of [[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate (CID 162539305) is [[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate.
What is the SMILES notation for [[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate?
The canonical SMILES for [[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate is CS(=O)(=O)ONC(=O)OC1(C(F)(F)F)CCCC1.
What is the InChIKey of [[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate?
The InChIKey is CGCDEFWNPFYRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO5S/c1-18(14,15)17-12-6(13)16-7(8(9,10)11)4-2-3-5-7/h2-5H2,1H3,(H,12,13).
What are the key properties of [[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate?
[[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate has a molecular weight of 291.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(trifluoromethyl)cyclopentyl]oxycarbonylamino] methanesulfonate is sourced from PubChem (CID 162539305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).