2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid

C12H13ClFNO5S — CID 154841751

IUPAC2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CC[C@H](F)C2)cc1Cl
InChIInChI=1S/C12H13ClFNO5S/c13-10-5-9(1-2-11(10)20-7-12(16)17)21(18,19)15-4-3-8(14)6-15/h1-2,5,8H,3-4,6-7H2,(H,16,17)/t8-/m0/s1
InChIKeyOUGBWGQONPGTKJ-QMMMGPOBSA-N
MW337.76 g/mol
LogP1.54
Rot. Bonds5

About 2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid

2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid (PubChem CID 154841751) has the molecular formula C12H13ClFNO5S and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid
PubChem CID154841751
Molecular FormulaC12H13ClFNO5S
Molecular Weight337.76 g/mol
Exact Mass337.02
IUPAC Name2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CC[C@H](F)C2)cc1Cl
InChIInChI=1S/C12H13ClFNO5S/c13-10-5-9(1-2-11(10)20-7-12(16)17)21(18,19)15-4-3-8(14)6-15/h1-2,5,8H,3-4,6-7H2,(H,16,17)/t8-/m0/s1
InChIKeyOUGBWGQONPGTKJ-QMMMGPOBSA-N
XLogP1.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-4-(oxazinan-2-ylsulfonyl)phenoxy]acetic acid
CID 166249433
4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
CID 146132875
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4667285
2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid
CID 136531151
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetate
CID 7457826
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[2-chloro-4-(4-methylpiperazin-1-yl)sulfonylphenoxy]acetamide
CID 100814466
(3R)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine
CID 115301754
2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
CID 167775188
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 3306707
(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993450
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 27161142

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid (CID 154841751) is 2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid is O=C(O)COc1ccc(S(=O)(=O)N2CC[C@H](F)C2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid?
The InChIKey is OUGBWGQONPGTKJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClFNO5S/c13-10-5-9(1-2-11(10)20-7-12(16)17)21(18,19)15-4-3-8(14)6-15/h1-2,5,8H,3-4,6-7H2,(H,16,17)/t8-/m0/s1.
What are the key properties of 2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid?
2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid has a molecular weight of 337.76 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid is sourced from PubChem (CID 154841751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).