(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid

C14H17FO5S — CID 106726668

IUPAC(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid
SMILESCC(C)S(=O)(=O)CCOc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H17FO5S/c1-10(2)21(18,19)9-8-20-14-11(6-7-13(16)17)4-3-5-12(14)15/h3-7,10H,8-9H2,1-2H3,(H,16,17)/b7-6+
InChIKeyTZVDPHMGMXFJJX-VOTSOKGWSA-N
MW316.35 g/mol
LogP2.13
Rot. Bonds7

About (E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid (PubChem CID 106726668) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is (E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid
PubChem CID106726668
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Name(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid
SMILESCC(C)S(=O)(=O)CCOc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H17FO5S/c1-10(2)21(18,19)9-8-20-14-11(6-7-13(16)17)4-3-5-12(14)15/h3-7,10H,8-9H2,1-2H3,(H,16,17)/b7-6+
InChIKeyTZVDPHMGMXFJJX-VOTSOKGWSA-N
XLogP2.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-[2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorophenyl]prop-2-enoic acid
CID 112614246
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614390
(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254
(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 112614255
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid (CID 106726668) is (E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid is CC(C)S(=O)(=O)CCOc1c(F)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is TZVDPHMGMXFJJX-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17FO5S/c1-10(2)21(18,19)9-8-20-14-11(6-7-13(16)17)4-3-5-12(14)15/h3-7,10H,8-9H2,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 106726668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).