methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate

C12H15ClO3S — CID 79620486

IUPACmethyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H15ClO3S/c1-12(2,11(14)16-3)8-17(15)10-6-4-5-9(13)7-10/h4-7H,8H2,1-3H3
InChIKeyISUHWZQGYXXVLB-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.65
Rot. Bonds4

About methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate

methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate (PubChem CID 79620486) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate
PubChem CID79620486
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Namemethyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H15ClO3S/c1-12(2,11(14)16-3)8-17(15)10-6-4-5-9(13)7-10/h4-7H,8H2,1-3H3
InChIKeyISUHWZQGYXXVLB-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid
CID 79620487
1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene
CID 174056486
methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620621
methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620325
methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
CID 79623867
methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate
CID 82969751
2-(3-chlorophenyl)sulfinyl-1-(4-methylphenyl)ethanone
CID 64638145
propan-2-yl 2-(3-chlorophenyl)sulfinylacetate
CID 62647010
ethyl 3-(3-chlorophenyl)sulfinylpropanoate
CID 62645969
methyl 3-chlorosulfinyl-2,2-dimethylpropanoate
CID 165452595
1-(3-chlorophenyl)sulfinyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64658378
methyl 2-(3-chloroanilino)-2-methylbutanoate
CID 60990615

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate (CID 79620486) is methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CS(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate?
The InChIKey is ISUHWZQGYXXVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-12(2,11(14)16-3)8-17(15)10-6-4-5-9(13)7-10/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate?
methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate has a molecular weight of 274.77 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate is sourced from PubChem (CID 79620486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).