methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate

C18H19FO5S — CID 59820441

IUPACmethyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate
SMILESCCCOc1cc(CC(=O)OC)cc(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H19FO5S/c1-3-8-24-15-9-13(11-18(20)23-2)10-17(12-15)25(21,22)16-6-4-14(19)5-7-16/h4-7,9-10,12H,3,8,11H2,1-2H3
InChIKeyHZBNEVNWMATMCN-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.16
Rot. Bonds7

About methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate

methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate (PubChem CID 59820441) has the molecular formula C18H19FO5S and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate
PubChem CID59820441
Molecular FormulaC18H19FO5S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Namemethyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate
SMILESCCCOc1cc(CC(=O)OC)cc(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H19FO5S/c1-3-8-24-15-9-13(11-18(20)23-2)10-17(12-15)25(21,22)16-6-4-14(19)5-7-16/h4-7,9-10,12H,3,8,11H2,1-2H3
InChIKeyHZBNEVNWMATMCN-UHFFFAOYSA-N
XLogP3.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid
CID 59820545
2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid
CID 59820376
methyl 2-(N-(4-fluorophenyl)sulfonyl-4-propoxyanilino)acetate
CID 50894823
2-[3-[4-(4-imidazol-1-ylphenoxy)phenyl]sulfonyl-5-propoxyphenyl]acetic acid
CID 59820490
propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate
CID 4149665
(3S)-3-[(4-fluorophenyl)sulfonylamino]-3-(4-propoxyphenyl)propanoate
CID 7323445
methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate
CID 56998733
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157276
2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid
CID 59820503
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 2-(4-fluorophenoxy)acetate
CID 580550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate (CID 59820441) is methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate is CCCOc1cc(CC(=O)OC)cc(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate?
The InChIKey is HZBNEVNWMATMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO5S/c1-3-8-24-15-9-13(11-18(20)23-2)10-17(12-15)25(21,22)16-6-4-14(19)5-7-16/h4-7,9-10,12H,3,8,11H2,1-2H3.
What are the key properties of methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate?
methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate has a molecular weight of 366.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate is sourced from PubChem (CID 59820441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).