tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate

C14H17FO4S — CID 68960105

IUPACtert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate
SMILESCOC(=O)CSc1ccc(C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C14H17FO4S/c1-14(2,3)19-13(17)9-5-6-11(10(15)7-9)20-8-12(16)18-4/h5-7H,8H2,1-4H3
InChIKeyIZESQNCIHNQUOE-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate

tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate (PubChem CID 68960105) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate
PubChem CID68960105
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Nametert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate
SMILESCOC(=O)CSc1ccc(C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C14H17FO4S/c1-14(2,3)19-13(17)9-5-6-11(10(15)7-9)20-8-12(16)18-4/h5-7H,8H2,1-4H3
InChIKeyIZESQNCIHNQUOE-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 63835483
tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 116687870
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 51149797
ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
CID 116687422
tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate
CID 68960524
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
2-(2,4-difluorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724718
tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate
CID 89499244
tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate
CID 156803526
methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
CID 117033992
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate (CID 68960105) is tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate is COC(=O)CSc1ccc(C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate?
The InChIKey is IZESQNCIHNQUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-14(2,3)19-13(17)9-5-6-11(10(15)7-9)20-8-12(16)18-4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate?
tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate has a molecular weight of 300.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 68960105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).