2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid

C11H10F3NO10S — CID 159108968

IUPAC2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid
SMILESO=C(O)C(O)(O)C(F)(F)F.O=C(O)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO6S.C3H3F3O4/c10-8(11)5-16(14,15)7-4-2-1-3-6(7)9(12)13;4-3(5,6)2(9,10)1(7)8/h1-4H,5H2,(H,10,11);9-10H,(H,7,8)
InChIKeyKEFXEMGQPLEFSV-UHFFFAOYSA-N
MW405.26 g/mol
LogP-0.23
Rot. Bonds5

About 2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid

2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid (PubChem CID 159108968) has the molecular formula C11H10F3NO10S and a molecular weight of 405.26 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid
PubChem CID159108968
Molecular FormulaC11H10F3NO10S
Molecular Weight405.26 g/mol
Exact Mass405.00
IUPAC Name2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid
SMILESO=C(O)C(O)(O)C(F)(F)F.O=C(O)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO6S.C3H3F3O4/c10-8(11)5-16(14,15)7-4-2-1-3-6(7)9(12)13;4-3(5,6)2(9,10)1(7)8/h1-4H,5H2,(H,10,11);9-10H,(H,7,8)
InChIKeyKEFXEMGQPLEFSV-UHFFFAOYSA-N
XLogP-0.23
TPSA192.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
CID 3421449
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate
CID 21209816
1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone
CID 7783962
1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine
CID 4177436
2-(1-nitronaphthalen-2-yl)sulfonylacetic acid
CID 13221796
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63640780
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
6-(2-nitrophenyl)sulfonylhexan-3-one
CID 106808564

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid?
The IUPAC name of 2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid (CID 159108968) is 2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid.
What is the SMILES notation for 2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid?
The canonical SMILES for 2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid is O=C(O)C(O)(O)C(F)(F)F.O=C(O)CS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid?
The InChIKey is KEFXEMGQPLEFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6S.C3H3F3O4/c10-8(11)5-16(14,15)7-4-2-1-3-6(7)9(12)13;4-3(5,6)2(9,10)1(7)8/h1-4H,5H2,(H,10,11);9-10H,(H,7,8).
What are the key properties of 2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid?
2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid has a molecular weight of 405.26 g/mol, XLogP of -0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid is sourced from PubChem (CID 159108968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).