[4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate

C9H9F5O3S — CID 177288047

IUPAC[4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate
SMILESCOCC(=O)Oc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C9H9F5O3S/c1-16-6-9(15)17-7-2-4-8(5-3-7)18(10,11,12,13)14/h2-5H,6H2,1H3
InChIKeyAQAKVDMLWKZPPM-UHFFFAOYSA-N
MW292.23 g/mol
LogP3.90
Rot. Bonds4

About [4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate

[4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate (PubChem CID 177288047) has the molecular formula C9H9F5O3S and a molecular weight of 292.23 g/mol. Its IUPAC name is [4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate.

Molecular Properties

Compound Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate
PubChem CID177288047
Molecular FormulaC9H9F5O3S
Molecular Weight292.23 g/mol
Exact Mass292.02
IUPAC Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate
SMILESCOCC(=O)Oc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C9H9F5O3S/c1-16-6-9(15)17-7-2-4-8(5-3-7)18(10,11,12,13)14/h2-5H,6H2,1H3
InChIKeyAQAKVDMLWKZPPM-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 2-methoxyacetate
CID 142940402
(4-chlorophenyl) 2-methoxyacetate
CID 849221
(4-prop-2-enoxyphenyl) 2-methoxyacetate
CID 174369154
[2-(4-fluorophenoxy)-2-oxoethyl] 2-(methoxymethyl)prop-2-enoate
CID 167657440
5,6,7,8-tetrahydronaphthalen-2-yl 2-methoxyacetate
CID 110493686
bis(4-methoxyphenyl) propanedioate
CID 12000137
(3-formylphenyl) 2-methoxyacetate
CID 39199878
(4-methoxyphenyl) 2-(4-hydroxyphenoxy)acetate
CID 167287233
CID 88814204
CID 88814204
(2-methoxyphenyl) 2-methoxyacetate
CID 53423767
1,3-benzoxazol-5-yl 2-methoxyacetate
CID 110494308
[4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate
CID 159261293

Frequently Asked Questions

What is the IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate?
The IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate (CID 177288047) is [4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate.
What is the SMILES notation for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate?
The canonical SMILES for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate is COCC(=O)Oc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate?
The InChIKey is AQAKVDMLWKZPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5O3S/c1-16-6-9(15)17-7-2-4-8(5-3-7)18(10,11,12,13)14/h2-5H,6H2,1H3.
What are the key properties of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate?
[4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate has a molecular weight of 292.23 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2-methoxyacetate is sourced from PubChem (CID 177288047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).