methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate

C29H45ClO10S2 — CID 160658869

IUPACmethane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate
SMILESC.COC(=O)C(C)(C)C(C)O.COC(=O)C(C)(C)C(C)OS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H20O5S.C7H7ClO2S.C7H14O3.CH4/c1-10-6-8-12(9-7-10)20(16,17)19-11(2)14(3,4)13(15)18-5;1-6-2-4-7(5-3-6)11(8,9)10;1-5(8)7(2,3)6(9)10-4;/h6-9,11H,1-5H3;2-5H,1H3;5,8H,1-4H3;1H4
InChIKeyRLKGGKGODSEHCM-UHFFFAOYSA-N
MW653.26 g/mol
LogP5.41
Rot. Bonds8

About methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate

methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate (PubChem CID 160658869) has the molecular formula C29H45ClO10S2 and a molecular weight of 653.26 g/mol. Its IUPAC name is methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate
PubChem CID160658869
Molecular FormulaC29H45ClO10S2
Molecular Weight653.26 g/mol
Exact Mass652.21
IUPAC Namemethane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate
SMILESC.COC(=O)C(C)(C)C(C)O.COC(=O)C(C)(C)C(C)OS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H20O5S.C7H7ClO2S.C7H14O3.CH4/c1-10-6-8-12(9-7-10)20(16,17)19-11(2)14(3,4)13(15)18-5;1-6-2-4-7(5-3-6)11(8,9)10;1-5(8)7(2,3)6(9)10-4;/h6-9,11H,1-5H3;2-5H,1H3;5,8H,1-4H3;1H4
InChIKeyRLKGGKGODSEHCM-UHFFFAOYSA-N
XLogP5.41
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.26
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate with MolForge

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Related Compounds

[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355874
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
CID 158231290
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 171755866

Frequently Asked Questions

What is the IUPAC name of methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate?
The IUPAC name of methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate (CID 160658869) is methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate.
What is the SMILES notation for methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate?
The canonical SMILES for methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate is C.COC(=O)C(C)(C)C(C)O.COC(=O)C(C)(C)C(C)OS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate?
The InChIKey is RLKGGKGODSEHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S.C7H7ClO2S.C7H14O3.CH4/c1-10-6-8-12(9-7-10)20(16,17)19-11(2)14(3,4)13(15)18-5;1-6-2-4-7(5-3-6)11(8,9)10;1-5(8)7(2,3)6(9)10-4;/h6-9,11H,1-5H3;2-5H,1H3;5,8H,1-4H3;1H4.
What are the key properties of methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate?
methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate has a molecular weight of 653.26 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate is sourced from PubChem (CID 160658869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).