ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane

C36H68O7S3 — CID 159536215

IUPACethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane
SMILESCCCCCCCCCCCCSC.CCOC(=O)CCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(C)(=O)=O.CS(C)(=O)=O
InChIInChI=1S/C21H34O5S.C13H28S.C2H6O2S/c1-8-25-19(22)10-9-13-26-17-12-11-16(14-18(17)27(7,23)24)21(5,6)15-20(2,3)4;1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-5(2,3)4/h11-12,14H,8-10,13,15H2,1-7H3;3-13H2,1-2H3;1-2H3
InChIKeyMDPVZCIDVWXRPU-UHFFFAOYSA-N
MW709.13 g/mol
LogP9.46
Rot. Bonds20

About ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane

ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane (PubChem CID 159536215) has the molecular formula C36H68O7S3 and a molecular weight of 709.13 g/mol. Its IUPAC name is ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane.

Molecular Properties

Compound Nameethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane
PubChem CID159536215
Molecular FormulaC36H68O7S3
Molecular Weight709.13 g/mol
Exact Mass708.41
IUPAC Nameethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane
SMILESCCCCCCCCCCCCSC.CCOC(=O)CCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(C)(=O)=O.CS(C)(=O)=O
InChIInChI=1S/C21H34O5S.C13H28S.C2H6O2S/c1-8-25-19(22)10-9-13-26-17-12-11-16(14-18(17)27(7,23)24)21(5,6)15-20(2,3)4;1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-5(2,3)4/h11-12,14H,8-10,13,15H2,1-7H3;3-13H2,1-2H3;1-2H3
InChIKeyMDPVZCIDVWXRPU-UHFFFAOYSA-N
XLogP9.46
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.13
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane with MolForge

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Related Compounds

2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid
CID 53439952
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
hexyl 4-methylsulfanylbutanoate
CID 122657445
sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
CID 23680989
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride
CID 139633642
hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 19854084
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane?
The IUPAC name of ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane (CID 159536215) is ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane.
What is the SMILES notation for ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane?
The canonical SMILES for ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane is CCCCCCCCCCCCSC.CCOC(=O)CCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(C)(=O)=O.CS(C)(=O)=O.
What is the InChIKey of ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane?
The InChIKey is MDPVZCIDVWXRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5S.C13H28S.C2H6O2S/c1-8-25-19(22)10-9-13-26-17-12-11-16(14-18(17)27(7,23)24)21(5,6)15-20(2,3)4;1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-5(2,3)4/h11-12,14H,8-10,13,15H2,1-7H3;3-13H2,1-2H3;1-2H3.
What are the key properties of ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane?
ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane has a molecular weight of 709.13 g/mol, XLogP of 9.46, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane is sourced from PubChem (CID 159536215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).