(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate

C45H52F4O9S2 — CID 86712460

IUPAC(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate
SMILESCC(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1
InChIInChI=1S/C29H31O3S.C16H22F4O6S/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-9(15(17,18)16(19,20)27(23,24)25)26-12(21)7-13-3-10-2-11(4-13)6-14(22,5-10)8-13/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyNOOBGWFLNDMGGG-UHFFFAOYSA-M
MW877.03 g/mol
LogP10.41
Rot. Bonds12

About (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate

(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate (PubChem CID 86712460) has the molecular formula C45H52F4O9S2 and a molecular weight of 877.03 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate
PubChem CID86712460
Molecular FormulaC45H52F4O9S2
Molecular Weight877.03 g/mol
Exact Mass876.30
IUPAC Name(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate
SMILESCC(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1
InChIInChI=1S/C29H31O3S.C16H22F4O6S/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-9(15(17,18)16(19,20)27(23,24)25)26-12(21)7-13-3-10-2-11(4-13)6-14(22,5-10)8-13/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyNOOBGWFLNDMGGG-UHFFFAOYSA-M
XLogP10.41
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.03
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712464
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 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712474
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712475
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
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712479
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
CID 117974337
5-(4-Methoxy-3-(4-((2-methyladamantan-2-yl)oxy)-1-(2-((2-methyladamantan-2-yl)oxy)-2-oxoethoxy)-1,4-dioxobutan-2-yl)phenyl)-dibenzothiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 131747242
5-(4-Methoxy-3-(2-(2-((2-methyladamantan-2-yl)oxy)-2-oxoethoxy)-2-oxoethyl)phenyl)-dibenzothiophenium 1,1,2,2-tetrafluoro-4-((3-hydroxyadamantane-1-carbonyl)oxy)butane-1-sulfonate
CID 131748187
[2-[5-[4-[2-(1-Ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
CID 140636019
[4-[5-[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 140636022

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The IUPAC name of (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate (CID 86712460) is (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The canonical SMILES for (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate is CC(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The InChIKey is NOOBGWFLNDMGGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31O3S.C16H22F4O6S/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-9(15(17,18)16(19,20)27(23,24)25)26-12(21)7-13-3-10-2-11(4-13)6-14(22,5-10)8-13/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1.
What are the key properties of (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate has a molecular weight of 877.03 g/mol, XLogP of 10.41, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate is sourced from PubChem (CID 86712460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).