[2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate

C34H36F2O8S2 — CID 140670161

IUPAC[2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2cc(C)c(OCC(=O)OC3(C)CCCC3)c(C)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C34H36F2O8S2/c1-22(2)32(38)42-21-34(35,36)46(39,40)44-45(28-14-8-6-12-26(28)27-13-7-9-15-29(27)45)25-18-23(3)31(24(4)19-25)41-20-30(37)43-33(5)16-10-11-17-33/h6-9,12-15,18-19H,1,10-11,16-17,20-21H2,2-5H3
InChIKeyNDWCRHWOOHDYRV-UHFFFAOYSA-N
MW674.78 g/mol
LogP7.79
Rot. Bonds11

About [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate

[2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate (PubChem CID 140670161) has the molecular formula C34H36F2O8S2 and a molecular weight of 674.78 g/mol. Its IUPAC name is [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
PubChem CID140670161
Molecular FormulaC34H36F2O8S2
Molecular Weight674.78 g/mol
Exact Mass674.18
IUPAC Name[2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2cc(C)c(OCC(=O)OC3(C)CCCC3)c(C)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C34H36F2O8S2/c1-22(2)32(38)42-21-34(35,36)46(39,40)44-45(28-14-8-6-12-26(28)27-13-7-9-15-29(27)45)25-18-23(3)31(24(4)19-25)41-20-30(37)43-33(5)16-10-11-17-33/h6-9,12-15,18-19H,1,10-11,16-17,20-21H2,2-5H3
InChIKeyNDWCRHWOOHDYRV-UHFFFAOYSA-N
XLogP7.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901765
(3-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901797
[(3-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57142735
Tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 57142736
[(2-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57211569
Tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 57211570
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712460
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712465
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712476
Tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate
CID 91331895
5-(4-(2-(2-Methoxyethoxy)ethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophen-5-ium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 131747241
2-[2-[4-Bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate
CID 140622339

Frequently Asked Questions

What is the IUPAC name of [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate (CID 140670161) is [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2cc(C)c(OCC(=O)OC3(C)CCCC3)c(C)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate?
The InChIKey is NDWCRHWOOHDYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2O8S2/c1-22(2)32(38)42-21-34(35,36)46(39,40)44-45(28-14-8-6-12-26(28)27-13-7-9-15-29(27)45)25-18-23(3)31(24(4)19-25)41-20-30(37)43-33(5)16-10-11-17-33/h6-9,12-15,18-19H,1,10-11,16-17,20-21H2,2-5H3.
What are the key properties of [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate?
[2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate has a molecular weight of 674.78 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 140670161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).