benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate

C30H41FO5S — CID 123837205

IUPACbenzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate
SMILESCCCC(CCC(C)C(C)C(=O)OCc1ccccc1)C1CC1CCOc1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C30H41FO5S/c1-5-9-24(13-12-21(2)22(3)30(32)36-20-23-10-7-6-8-11-23)27-18-25(27)16-17-35-26-14-15-29(28(31)19-26)37(4,33)34/h6-8,10-11,14-15,19,21-22,24-25,27H,5,9,12-13,16-18,20H2,1-4H3
InChIKeyHUORCFNJNHIROZ-UHFFFAOYSA-N
MW532.72 g/mol
LogP6.85
Rot. Bonds15

About benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate

benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate (PubChem CID 123837205) has the molecular formula C30H41FO5S and a molecular weight of 532.72 g/mol. Its IUPAC name is benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate.

Molecular Properties

Compound Namebenzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate
PubChem CID123837205
Molecular FormulaC30H41FO5S
Molecular Weight532.72 g/mol
Exact Mass532.27
IUPAC Namebenzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate
SMILESCCCC(CCC(C)C(C)C(=O)OCc1ccccc1)C1CC1CCOc1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C30H41FO5S/c1-5-9-24(13-12-21(2)22(3)30(32)36-20-23-10-7-6-8-11-23)27-18-25(27)16-17-35-26-14-15-29(28(31)19-26)37(4,33)34/h6-8,10-11,14-15,19,21-22,24-25,27H,5,9,12-13,16-18,20H2,1-4H3
InChIKeyHUORCFNJNHIROZ-UHFFFAOYSA-N
XLogP6.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-(2-Fluorophenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145965138
Acetic acid 4-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10090654
2-(4-(3-(3-Isopropylphenoxy)propoxy)phenylthio)hexanoic acid
CID 45270286
[4-(2-Methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24982821
2-(4-(3-(2-Isopropylphenoxy)propoxy)phenylthio)hexanoic acid
CID 45267726
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]-2-fluorophenyl]acetate
CID 145969008
(4-cyclopentylphenyl) 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145969874
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145970265
Methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate
CID 11164837
Methyl alpha-(p-fluorophenoxy)-alpha-[p-(p-methylsulfonylphenoxy)phenyl]acetate
CID 12531880
Ethyl 2-(4-(3-(biphenyl-4-yloxy)propoxy)phenylthio)hexanoate
CID 54581686
tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate
CID 71602250

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate?
The IUPAC name of benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate (CID 123837205) is benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate.
What is the SMILES notation for benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate?
The canonical SMILES for benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate is CCCC(CCC(C)C(C)C(=O)OCc1ccccc1)C1CC1CCOc1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate?
The InChIKey is HUORCFNJNHIROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FO5S/c1-5-9-24(13-12-21(2)22(3)30(32)36-20-23-10-7-6-8-11-23)27-18-25(27)16-17-35-26-14-15-29(28(31)19-26)37(4,33)34/h6-8,10-11,14-15,19,21-22,24-25,27H,5,9,12-13,16-18,20H2,1-4H3.
What are the key properties of benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate?
benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate has a molecular weight of 532.72 g/mol, XLogP of 6.85, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-2,3-dimethylnonanoate is sourced from PubChem (CID 123837205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).