methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate

C22H18ClFO5S — CID 67239082

IUPACmethyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H18ClFO5S/c1-14(22(25)28-2)29-20-10-9-16(24)13-18(20)15-8-11-21(19(23)12-15)30(26,27)17-6-4-3-5-7-17/h3-14H,1-2H3/t14-/m0/s1
InChIKeyFURGOGVNMQFUAJ-AWEZNQCLSA-N
MW448.90 g/mol
LogP4.92
Rot. Bonds6

About methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate

methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate (PubChem CID 67239082) has the molecular formula C22H18ClFO5S and a molecular weight of 448.90 g/mol. Its IUPAC name is methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate
PubChem CID67239082
Molecular FormulaC22H18ClFO5S
Molecular Weight448.90 g/mol
Exact Mass448.05
IUPAC Namemethyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H18ClFO5S/c1-14(22(25)28-2)29-20-10-9-16(24)13-18(20)15-8-11-21(19(23)12-15)30(26,27)17-6-4-3-5-7-17/h3-14H,1-2H3/t14-/m0/s1
InChIKeyFURGOGVNMQFUAJ-AWEZNQCLSA-N
XLogP4.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate with MolForge

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Related Compounds

(4-Chloro-2-((2-fluoro-5-(propylsulfonyl)phenyl)ethynyl)phenoxy)acetic acid
CID 56589600
(2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
CID 54586638
2-(5-Chloro-4''-(ethylsulfonyl)-2''-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 11189402
{[5-Chloro-4'-(ethylsulfonyl)biphenyl-2-yl]oxy}acetic acid
CID 11325699
2-(5-Chloro-4''-(ethylsulfonyl)-2''-methylbiphenyl-2-yloxy)acetic acid
CID 11326126
2-[4-Chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
2-[2-[2-[5-(Benzenesulfonyl)-2-methylphenyl]ethynyl]-4-chlorophenoxy]acetic acid
CID 46866480
2-(5-Chloro-4''-(ethylsulfonyl)-2''-fluorobiphenyl-2-yloxy)acetic acid
CID 54585642
[[2',5-Dichloro-4'-(ethylsulfonyl)[1,1'-biphenyl]-2-yl]oxy]-acetic acid
CID 54587659
(2-{[5-(Benzylsulfonyl)-2-methylphenyl]ethynyl}-4-chlorophenoxy)acetic acid
CID 56594653
[4-Chloro-2-({2-methyl-5-[(2-phenylethyl)sulfonyl]phenyl}ethynyl)phenoxy]acetic acid
CID 56594779
2-(4-Chloro-2-{[2-fluoro-5-(propylsulfonyl)phenyl]ethynyl}phenoxy)propanoic acid
CID 56595569

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate (CID 67239082) is methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate is COC(=O)[C@H](C)Oc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate?
The InChIKey is FURGOGVNMQFUAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18ClFO5S/c1-14(22(25)28-2)29-20-10-9-16(24)13-18(20)15-8-11-21(19(23)12-15)30(26,27)17-6-4-3-5-7-17/h3-14H,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate?
methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate has a molecular weight of 448.90 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[4-(benzenesulfonyl)-3-chlorophenyl]-4-fluorophenoxy]propanoate is sourced from PubChem (CID 67239082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).