diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate

C35H57NO6S — CID 11479085

IUPACdiethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate
SMILES[C-]#[N+]C(CCCCCCCC(C)(C)C(=O)OCC)(CCCCCCCC(C)(C)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H57NO6S/c1-9-41-31(37)33(4,5)25-17-13-11-15-19-27-35(36-8,43(39,40)30-23-21-29(3)22-24-30)28-20-16-12-14-18-26-34(6,7)32(38)42-10-2/h21-24H,9-20,25-28H2,1-7H3
InChIKeyOOHMZIXWSXRYFO-UHFFFAOYSA-N
MW619.91 g/mol
LogP9.02
Rot. Bonds22

About diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate

diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate (PubChem CID 11479085) has the molecular formula C35H57NO6S and a molecular weight of 619.91 g/mol. Its IUPAC name is diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate.

Molecular Properties

Compound Namediethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate
PubChem CID11479085
Molecular FormulaC35H57NO6S
Molecular Weight619.91 g/mol
Exact Mass619.39
IUPAC Namediethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate
SMILES[C-]#[N+]C(CCCCCCCC(C)(C)C(=O)OCC)(CCCCCCCC(C)(C)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H57NO6S/c1-9-41-31(37)33(4,5)25-17-13-11-15-19-27-35(36-8,43(39,40)30-23-21-29(3)22-24-30)28-20-16-12-14-18-26-34(6,7)32(38)42-10-2/h21-24H,9-20,25-28H2,1-7H3
InChIKeyOOHMZIXWSXRYFO-UHFFFAOYSA-N
XLogP9.02
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.91
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid
CID 23431375
[1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium
CID 142212066
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid
CID 141252571
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003

Frequently Asked Questions

What is the IUPAC name of diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate?
The IUPAC name of diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate (CID 11479085) is diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate.
What is the SMILES notation for diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate?
The canonical SMILES for diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate is [C-]#[N+]C(CCCCCCCC(C)(C)C(=O)OCC)(CCCCCCCC(C)(C)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate?
The InChIKey is OOHMZIXWSXRYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57NO6S/c1-9-41-31(37)33(4,5)25-17-13-11-15-19-27-35(36-8,43(39,40)30-23-21-29(3)22-24-30)28-20-16-12-14-18-26-34(6,7)32(38)42-10-2/h21-24H,9-20,25-28H2,1-7H3.
What are the key properties of diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate?
diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate has a molecular weight of 619.91 g/mol, XLogP of 9.02, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate is sourced from PubChem (CID 11479085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).