(1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate

C26H27ClO3S — CID 177003329

IUPAC(1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate
SMILESCC1(OC(=O)COc2ccc(S(Cl)(c3ccccc3)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C26H27ClO3S/c1-26(18-8-9-19-26)30-25(28)20-29-21-14-16-24(17-15-21)31(27,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17H,8-9,18-20H2,1H3
InChIKeyWSNLKMJDQGYHLV-UHFFFAOYSA-N
MW455.02 g/mol
LogP7.38
Rot. Bonds7

About (1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate

(1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate (PubChem CID 177003329) has the molecular formula C26H27ClO3S and a molecular weight of 455.02 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate
PubChem CID177003329
Molecular FormulaC26H27ClO3S
Molecular Weight455.02 g/mol
Exact Mass454.14
IUPAC Name(1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate
SMILESCC1(OC(=O)COc2ccc(S(Cl)(c3ccccc3)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C26H27ClO3S/c1-26(18-8-9-19-26)30-25(28)20-29-21-14-16-24(17-15-21)31(27,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17H,8-9,18-20H2,1H3
InChIKeyWSNLKMJDQGYHLV-UHFFFAOYSA-N
XLogP7.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate
CID 166021272
[4-[3-(1-methylcyclopentyl)oxy-2,3-dioxopropoxy]phenyl] 2-methylprop-2-enoate
CID 118503797
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017405
chlorosulfonyl 2-phenoxyacetate
CID 87253994
2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate
CID 155650683
(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 156684219
(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 169051567
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate?
The IUPAC name of (1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate (CID 177003329) is (1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for (1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate?
The canonical SMILES for (1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate is CC1(OC(=O)COc2ccc(S(Cl)(c3ccccc3)c3ccccc3)cc2)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate?
The InChIKey is WSNLKMJDQGYHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClO3S/c1-26(18-8-9-19-26)30-25(28)20-29-21-14-16-24(17-15-21)31(27,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17H,8-9,18-20H2,1H3.
What are the key properties of (1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate?
(1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 455.02 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 177003329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).