2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene

C11H12F3NO5S — CID 87803505

IUPAC2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.NC(=O)C(O)C(O)C=S(=O)=O
InChIInChI=1S/C7H5F3.C4H7NO5S/c8-7(9,10)6-4-2-1-3-5-6;5-4(8)3(7)2(6)1-11(9)10/h1-5H;1-3,6-7H,(H2,5,8)
InChIKeyVSPHTTIZBJRPIP-UHFFFAOYSA-N
MW327.28 g/mol
LogP-0.42
Rot. Bonds3

About 2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene

2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene (PubChem CID 87803505) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene.

Molecular Properties

Compound Name2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene
PubChem CID87803505
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.NC(=O)C(O)C(O)C=S(=O)=O
InChIInChI=1S/C7H5F3.C4H7NO5S/c8-7(9,10)6-4-2-1-3-5-6;5-4(8)3(7)2(6)1-11(9)10/h1-5H;1-3,6-7H,(H2,5,8)
InChIKeyVSPHTTIZBJRPIP-UHFFFAOYSA-N
XLogP-0.42
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene?
The IUPAC name of 2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene (CID 87803505) is 2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene.
What is the SMILES notation for 2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene?
The canonical SMILES for 2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene is FC(F)(F)c1ccccc1.NC(=O)C(O)C(O)C=S(=O)=O.
What is the InChIKey of 2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene?
The InChIKey is VSPHTTIZBJRPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3.C4H7NO5S/c8-7(9,10)6-4-2-1-3-5-6;5-4(8)3(7)2(6)1-11(9)10/h1-5H;1-3,6-7H,(H2,5,8).
What are the key properties of 2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene?
2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene has a molecular weight of 327.28 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-sulfonylbutanamide;trifluoromethylbenzene is sourced from PubChem (CID 87803505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).