methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate

C13H17ClO4S — CID 114790044

IUPACmethyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-13(2,12(15)18-3)9-19(16,17)8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyNLHBJVQDNCXZRU-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.45
Rot. Bonds5

About methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate

methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate (PubChem CID 114790044) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
PubChem CID114790044
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC Namemethyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-13(2,12(15)18-3)9-19(16,17)8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyNLHBJVQDNCXZRU-UHFFFAOYSA-N
XLogP2.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-chlorophenyl)methoxy]-2,2-dimethylpropanoate
CID 79622106
2-(4-chlorophenyl)-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol
CID 3704416
N-[2-[(4-chlorophenyl)methylsulfonyl]ethyl]-2-methylpropan-2-amine
CID 114792066
methyl 2-[1-[(4-chlorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776727
2-[(4-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)acetamide
CID 17225063
N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide
CID 47162619
methyl 2,2-dimethyl-3-propylsulfonylpropanoate
CID 79629974
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
CID 111469865
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylacetamide
CID 17225149
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate (CID 114790044) is methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate?
The InChIKey is NLHBJVQDNCXZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-13(2,12(15)18-3)9-19(16,17)8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate?
methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate has a molecular weight of 304.80 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 114790044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).