tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate

C16H24O5S — CID 148807965

IUPACtert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate
SMILESCC[C@H](CS(=O)(=O)c1ccc(OC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24O5S/c1-6-12(15(17)21-16(2,3)4)11-22(18,19)14-9-7-13(20-5)8-10-14/h7-10,12H,6,11H2,1-5H3/t12-/m1/s1
InChIKeyOPIMKROUEPPBIE-GFCCVEGCSA-N
MW328.43 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate

tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate (PubChem CID 148807965) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate
PubChem CID148807965
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Nametert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate
SMILESCC[C@H](CS(=O)(=O)c1ccc(OC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24O5S/c1-6-12(15(17)21-16(2,3)4)11-22(18,19)14-9-7-13(20-5)8-10-14/h7-10,12H,6,11H2,1-5H3/t12-/m1/s1
InChIKeyOPIMKROUEPPBIE-GFCCVEGCSA-N
XLogP2.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate?
The IUPAC name of tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate (CID 148807965) is tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate is CC[C@H](CS(=O)(=O)c1ccc(OC)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate?
The InChIKey is OPIMKROUEPPBIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24O5S/c1-6-12(15(17)21-16(2,3)4)11-22(18,19)14-9-7-13(20-5)8-10-14/h7-10,12H,6,11H2,1-5H3/t12-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate?
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate has a molecular weight of 328.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate is sourced from PubChem (CID 148807965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).