5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate

C17H26O4S — CID 71419522

IUPAC5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)CCCCCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H26O4S/c1-14-8-10-15(11-9-14)22(19,20)13-7-5-6-12-21-16(18)17(2,3)4/h8-11H,5-7,12-13H2,1-4H3
InChIKeyGMIULKJQVYDIGN-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.53
Rot. Bonds7

About 5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate

5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate (PubChem CID 71419522) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
PubChem CID71419522
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)CCCCCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H26O4S/c1-14-8-10-15(11-9-14)22(19,20)13-7-5-6-12-21-16(18)17(2,3)4/h8-11H,5-7,12-13H2,1-4H3
InChIKeyGMIULKJQVYDIGN-UHFFFAOYSA-N
XLogP3.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride
CID 174154896
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564965
2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate
CID 58150321
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941
8-(4-hydroxyphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745508
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate?
The IUPAC name of 5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate (CID 71419522) is 5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate.
What is the SMILES notation for 5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate?
The canonical SMILES for 5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate is Cc1ccc(S(=O)(=O)CCCCCOC(=O)C(C)(C)C)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate?
The InChIKey is GMIULKJQVYDIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-14-8-10-15(11-9-14)22(19,20)13-7-5-6-12-21-16(18)17(2,3)4/h8-11H,5-7,12-13H2,1-4H3.
What are the key properties of 5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate?
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate has a molecular weight of 326.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71419522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).