methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate

C16H23F3O4S — CID 59378273

IUPACmethyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate
SMILESCOC(=O)CCC#CC1CCC(CS(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C16H23F3O4S/c1-23-15(20)5-3-2-4-13-6-8-14(9-7-13)12-24(21,22)11-10-16(17,18)19/h13-14H,3,5-12H2,1H3
InChIKeyCGGWRJBWUCQLBI-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.12
Rot. Bonds6

About methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate

methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate (PubChem CID 59378273) has the molecular formula C16H23F3O4S and a molecular weight of 368.42 g/mol. Its IUPAC name is methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate
PubChem CID59378273
Molecular FormulaC16H23F3O4S
Molecular Weight368.42 g/mol
Exact Mass368.13
IUPAC Namemethyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate
SMILESCOC(=O)CCC#CC1CCC(CS(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C16H23F3O4S/c1-23-15(20)5-3-2-4-13-6-8-14(9-7-13)12-24(21,22)11-10-16(17,18)19/h13-14H,3,5-12H2,1H3
InChIKeyCGGWRJBWUCQLBI-UHFFFAOYSA-N
XLogP3.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate?
The IUPAC name of methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate (CID 59378273) is methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate.
What is the SMILES notation for methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate?
The canonical SMILES for methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate is COC(=O)CCC#CC1CCC(CS(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate?
The InChIKey is CGGWRJBWUCQLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O4S/c1-23-15(20)5-3-2-4-13-6-8-14(9-7-13)12-24(21,22)11-10-16(17,18)19/h13-14H,3,5-12H2,1H3.
What are the key properties of methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate?
methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate has a molecular weight of 368.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]pent-4-ynoate is sourced from PubChem (CID 59378273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).