2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid

C18H17ClFNO6S — CID 66616666

IUPAC2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H17ClFNO6S/c19-13-3-6-16(15(20)11-13)27-17(18(22)23)12-1-4-14(5-2-12)28(24,25)21-7-9-26-10-8-21/h1-6,11,17H,7-10H2,(H,22,23)
InChIKeyNBPKIIJTGQRCQA-UHFFFAOYSA-N
MW429.85 g/mol
LogP2.70
Rot. Bonds6

About 2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid

2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid (PubChem CID 66616666) has the molecular formula C18H17ClFNO6S and a molecular weight of 429.85 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid
PubChem CID66616666
Molecular FormulaC18H17ClFNO6S
Molecular Weight429.85 g/mol
Exact Mass429.04
IUPAC Name2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H17ClFNO6S/c19-13-3-6-16(15(20)11-13)27-17(18(22)23)12-1-4-14(5-2-12)28(24,25)21-7-9-26-10-8-21/h1-6,11,17H,7-10H2,(H,22,23)
InChIKeyNBPKIIJTGQRCQA-UHFFFAOYSA-N
XLogP2.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-chloro-2-(4-morpholin-4-ylsulfonylphenyl)phenoxy]propanoic acid
CID 11750653
4-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylmorpholine
CID 110758210
2-(4-morpholin-4-ylsulfonylphenyl)propanoic acid
CID 57373716
(2-bromo-4-chlorophenyl) 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 26664818
2-(2,4-dichlorophenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1080666
4-(3-chloro-4-propan-2-yloxyphenyl)sulfonylmorpholine
CID 110758270
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 29479537
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 43873731
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
(2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 11598424
(2S)-N,N-dimethyl-2-(4-morpholin-4-ylsulfonylphenoxy)-2-phenylacetamide
CID 9333089

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid (CID 66616666) is 2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid is O=C(O)C(Oc1ccc(Cl)cc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid?
The InChIKey is NBPKIIJTGQRCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO6S/c19-13-3-6-16(15(20)11-13)27-17(18(22)23)12-1-4-14(5-2-12)28(24,25)21-7-9-26-10-8-21/h1-6,11,17H,7-10H2,(H,22,23).
What are the key properties of 2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid?
2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid has a molecular weight of 429.85 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid is sourced from PubChem (CID 66616666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).