tert-butyl 2-(2-chlorophenyl)sulfinylacetate

C12H15ClO3S — CID 154977999

IUPACtert-butyl 2-(2-chlorophenyl)sulfinylacetate
SMILESCC(C)(C)OC(=O)CS(=O)c1ccccc1Cl
InChIInChI=1S/C12H15ClO3S/c1-12(2,3)16-11(14)8-17(15)10-7-5-4-6-9(10)13/h4-7H,8H2,1-3H3
InChIKeyCFPQRDBVGDHIAL-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 2-(2-chlorophenyl)sulfinylacetate

tert-butyl 2-(2-chlorophenyl)sulfinylacetate (PubChem CID 154977999) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is tert-butyl 2-(2-chlorophenyl)sulfinylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-chlorophenyl)sulfinylacetate
PubChem CID154977999
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Nametert-butyl 2-(2-chlorophenyl)sulfinylacetate
SMILESCC(C)(C)OC(=O)CS(=O)c1ccccc1Cl
InChIInChI=1S/C12H15ClO3S/c1-12(2,3)16-11(14)8-17(15)10-7-5-4-6-9(10)13/h4-7H,8H2,1-3H3
InChIKeyCFPQRDBVGDHIAL-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 138538379
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CID 116662500
2-[(S)-(2-chlorophenyl)sulfinyl]-N-(4-methoxyphenyl)acetamide
CID 40512822
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
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(2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium
CID 147375004
tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
tert-butyl 2-(2-aminophenyl)sulfinamoylacetate
CID 71331122
tert-butyl 2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetate
CID 81378736
tert-butyl 2-(3-chloro-2-methylanilino)acetate
CID 60679121
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chlorophenyl)sulfinylacetate?
The IUPAC name of tert-butyl 2-(2-chlorophenyl)sulfinylacetate (CID 154977999) is tert-butyl 2-(2-chlorophenyl)sulfinylacetate.
What is the SMILES notation for tert-butyl 2-(2-chlorophenyl)sulfinylacetate?
The canonical SMILES for tert-butyl 2-(2-chlorophenyl)sulfinylacetate is CC(C)(C)OC(=O)CS(=O)c1ccccc1Cl.
What is the InChIKey of tert-butyl 2-(2-chlorophenyl)sulfinylacetate?
The InChIKey is CFPQRDBVGDHIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-12(2,3)16-11(14)8-17(15)10-7-5-4-6-9(10)13/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-chlorophenyl)sulfinylacetate?
tert-butyl 2-(2-chlorophenyl)sulfinylacetate has a molecular weight of 274.77 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chlorophenyl)sulfinylacetate is sourced from PubChem (CID 154977999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).