methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate

C18H24O4S — CID 54500614

IUPACmethyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCOC(=O)C(=CC1CCCCCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H24O4S/c1-22-18(19)17(13-14-7-5-3-4-6-8-14)15-9-11-16(12-10-15)23(2,20)21/h9-14H,3-8H2,1-2H3
InChIKeyYCDINCNYTMKKGI-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.62
Rot. Bonds4

About methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate

methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate (PubChem CID 54500614) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
PubChem CID54500614
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Namemethyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCOC(=O)C(=CC1CCCCCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H24O4S/c1-22-18(19)17(13-14-7-5-3-4-6-8-14)15-9-11-16(12-10-15)23(2,20)21/h9-14H,3-8H2,1-2H3
InChIKeyYCDINCNYTMKKGI-UHFFFAOYSA-N
XLogP3.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.62
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

ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 67084406
methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 67482990
3-cyclohexyl-2-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 67084454
methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate
CID 67488140
methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate
CID 116919137
methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate
CID 67483810
ethyl (E)-3-cyclohexyl-2-(4-methylsulfanylphenyl)prop-2-enoate
CID 67084522
(E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 150155729
methyl (Z)-3-cyclohexyl-2-methylprop-2-enoate
CID 22862396
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
N-(2-aminocycloheptyl)-4-methylsulfonylbenzamide
CID 63258076
4-(1-cyclohexyl-3-hydroxyprop-1-en-2-yl)-N-methylbenzenesulfonamide
CID 67084448

Frequently Asked Questions

What is the IUPAC name of methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate?
The IUPAC name of methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate (CID 54500614) is methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate is COC(=O)C(=CC1CCCCCC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate?
The InChIKey is YCDINCNYTMKKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4S/c1-22-18(19)17(13-14-7-5-3-4-6-8-14)15-9-11-16(12-10-15)23(2,20)21/h9-14H,3-8H2,1-2H3.
What are the key properties of methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate?
methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate has a molecular weight of 336.45 g/mol, XLogP of 3.62, 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-methylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 54500614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).