methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene

C17H21F3O4S — CID 143987019

IUPACmethyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene
SMILESCOC(=O)C1=C(C)CCCC1.CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H14O2.C8H7F3O2S/c1-7-5-3-4-6-8(7)9(10)11-2;1-14(12,13)7-4-2-3-6(5-7)8(9,10)11/h3-6H2,1-2H3;2-5H,1H3
InChIKeyVZCLIIRVPMUTIT-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.16
Rot. Bonds2

About methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene

methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene (PubChem CID 143987019) has the molecular formula C17H21F3O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Namemethyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene
PubChem CID143987019
Molecular FormulaC17H21F3O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Namemethyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene
SMILESCOC(=O)C1=C(C)CCCC1.CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H14O2.C8H7F3O2S/c1-7-5-3-4-6-8(7)9(10)11-2;1-14(12,13)7-4-2-3-6(5-7)8(9,10)11/h3-6H2,1-2H3;2-5H,1H3
InChIKeyVZCLIIRVPMUTIT-UHFFFAOYSA-N
XLogP4.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene?
The IUPAC name of methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene (CID 143987019) is methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene?
The canonical SMILES for methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene is COC(=O)C1=C(C)CCCC1.CS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene?
The InChIKey is VZCLIIRVPMUTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C8H7F3O2S/c1-7-5-3-4-6-8(7)9(10)11-2;1-14(12,13)7-4-2-3-6(5-7)8(9,10)11/h3-6H2,1-2H3;2-5H,1H3.
What are the key properties of methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene?
methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene has a molecular weight of 378.41 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 143987019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).