methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate

C19H23F3O4S — CID 67482990

IUPACmethyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C(=CC1CCCCCC1)c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H23F3O4S/c1-26-18(23)15(11-13-7-5-3-4-6-8-13)14-9-10-17(27(2,24)25)16(12-14)19(20,21)22/h9-13H,3-8H2,1-2H3
InChIKeyKIRCOHZYVQOHNX-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.64
Rot. Bonds4

About methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate

methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 67482990) has the molecular formula C19H23F3O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID67482990
Molecular FormulaC19H23F3O4S
Molecular Weight404.45 g/mol
Exact Mass404.13
IUPAC Namemethyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C(=CC1CCCCCC1)c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H23F3O4S/c1-26-18(23)15(11-13-7-5-3-4-6-8-13)14-9-10-17(27(2,24)25)16(12-14)19(20,21)22/h9-13H,3-8H2,1-2H3
InChIKeyKIRCOHZYVQOHNX-UHFFFAOYSA-N
XLogP4.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 54500614
methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate
CID 67488140
methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate
CID 67483810
3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
CID 22315128
ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 67084406
methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate
CID 87416797
3-chloro-6-[1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 67399500
(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide
CID 67489028
3-cyclohexyl-2-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 67084454
3-cyclohexyl-2-(3,4-difluorophenyl)prop-2-enoic acid
CID 67482893
(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide
CID 67489018
3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide
CID 158637658

Frequently Asked Questions

What is the IUPAC name of methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate (CID 67482990) is methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)C(=CC1CCCCCC1)c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is KIRCOHZYVQOHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O4S/c1-26-18(23)15(11-13-7-5-3-4-6-8-13)14-9-10-17(27(2,24)25)16(12-14)19(20,21)22/h9-13H,3-8H2,1-2H3.
What are the key properties of methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate?
methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 404.45 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 67482990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).