[4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate

C11H16F3O2S- — CID 174758971

IUPAC[4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate
SMILESO=S([O-])CC1CCC(C2CC2)CC1C(F)(F)F
InChIInChI=1S/C11H17F3O2S/c12-11(13,14)10-5-8(7-1-2-7)3-4-9(10)6-17(15)16/h7-10H,1-6H2,(H,15,16)/p-1
InChIKeyRKDIBXURDXSRLU-UHFFFAOYSA-M
MW269.31 g/mol
LogP2.87
Rot. Bonds3

About [4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate

[4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate (PubChem CID 174758971) has the molecular formula C11H16F3O2S- and a molecular weight of 269.31 g/mol. Its IUPAC name is [4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate.

Molecular Properties

Compound Name[4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate
PubChem CID174758971
Molecular FormulaC11H16F3O2S-
Molecular Weight269.31 g/mol
Exact Mass269.08
IUPAC Name[4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate
SMILESO=S([O-])CC1CCC(C2CC2)CC1C(F)(F)F
InChIInChI=1S/C11H17F3O2S/c12-11(13,14)10-5-8(7-1-2-7)3-4-9(10)6-17(15)16/h7-10H,1-6H2,(H,15,16)/p-1
InChIKeyRKDIBXURDXSRLU-UHFFFAOYSA-M
XLogP2.87
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-methyl-4-(4-methylcyclohexyl)-2-(trifluoromethyl)cyclohexane
CID 59912966
[(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate
CID 139292337
1-(iodomethyl)-2-(trifluoromethyl)cyclopropane
CID 162613655
cis-(1R,2R)-1-(chloromethyl)-2-(trifluoromethyl)cyclopropane
CID 13379977
[2-(trifluoromethyl)cyclopropyl]methanamine;hydrochloride
CID 155896271
1-ethyl-2-(trifluoromethyl)cyclobutane
CID 149336016
trans-(1R,2R)-1-nitro-2-(trifluoromethyl)cyclopropane
CID 102484537
trans-(1S,2S)-2-(trifluoromethyl)cyclopropan-1-amine
CID 28901541
sodium 2-cyclobutylethanesulfinate
CID 130906862
1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone
CID 71214403
6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate
CID 162540797
4-(trifluoromethyl)bicyclo[3.1.1]heptan-2-amine
CID 166645673

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate?
The IUPAC name of [4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate (CID 174758971) is [4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate.
What is the SMILES notation for [4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate?
The canonical SMILES for [4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate is O=S([O-])CC1CCC(C2CC2)CC1C(F)(F)F.
What is the InChIKey of [4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate?
The InChIKey is RKDIBXURDXSRLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17F3O2S/c12-11(13,14)10-5-8(7-1-2-7)3-4-9(10)6-17(15)16/h7-10H,1-6H2,(H,15,16)/p-1.
What are the key properties of [4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate?
[4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate has a molecular weight of 269.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-2-(trifluoromethyl)cyclohexyl]methanesulfinate is sourced from PubChem (CID 174758971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).