2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid

C9H9NO5S — CID 43140412

IUPAC2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid
SMILESCS(=O)(=O)Nc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C9H9NO5S/c1-16(14,15)10-7-4-2-6(3-5-7)8(11)9(12)13/h2-5,10H,1H3,(H,12,13)
InChIKeyFWTDSRYPEAXBRI-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.33
Rot. Bonds4

About 2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid

2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid (PubChem CID 43140412) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid
PubChem CID43140412
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid
SMILESCS(=O)(=O)Nc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C9H9NO5S/c1-16(14,15)10-7-4-2-6(3-5-7)8(11)9(12)13/h2-5,10H,1H3,(H,12,13)
InChIKeyFWTDSRYPEAXBRI-UHFFFAOYSA-N
XLogP0.33
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 250653
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CID 114805288
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CID 10825
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CID 684083
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CID 765496
CID 765496
CID 11637484
CID 11637484
CID 222020
CID 222020
CID 225772
CID 225772
CID 669159
CID 669159
CID 243290
CID 243290
CID 5086448
CID 5086448
CID 131955098
CID 131955098

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid (CID 43140412) is 2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid is CS(=O)(=O)Nc1ccc(C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid?
The InChIKey is FWTDSRYPEAXBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c1-16(14,15)10-7-4-2-6(3-5-7)8(11)9(12)13/h2-5,10H,1H3,(H,12,13).
What are the key properties of 2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid?
2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid has a molecular weight of 243.24 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methanesulfonamido)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 43140412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).