2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal

C10H14FNO4S — CID 90862340

IUPAC2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal
SMILESO=CC(CCO)NS(O)(O)c1ccc(F)cc1
InChIInChI=1S/C10H14FNO4S/c11-8-1-3-10(4-2-8)17(15,16)12-9(7-14)5-6-13/h1-4,7,9,12-13,15-16H,5-6H2
InChIKeyDSTVNUAGHIVTBL-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.39
Rot. Bonds6

About 2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal

2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal (PubChem CID 90862340) has the molecular formula C10H14FNO4S and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal
PubChem CID90862340
Molecular FormulaC10H14FNO4S
Molecular Weight263.29 g/mol
Exact Mass263.06
IUPAC Name2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal
SMILESO=CC(CCO)NS(O)(O)c1ccc(F)cc1
InChIInChI=1S/C10H14FNO4S/c11-8-1-3-10(4-2-8)17(15,16)12-9(7-14)5-6-13/h1-4,7,9,12-13,15-16H,5-6H2
InChIKeyDSTVNUAGHIVTBL-UHFFFAOYSA-N
XLogP1.39
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-benzenesulfonamido-4-oxobutanoic acid
CID 15888279
2-[(3-Fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61242613
2-[(2-Fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61243516
2-[(4-Fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61243517
2-[(2,6-Difluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244406
2-[(2,4-Difluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244619
2-[(3,4-Difluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244792
2-[(2,5-Difluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244794
4-Hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid
CID 61244977
2-[(3,5-Difluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61245142
(2R)-2-[(2,5-difluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933724
(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933728

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal?
The IUPAC name of 2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal (CID 90862340) is 2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal.
What is the SMILES notation for 2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal?
The canonical SMILES for 2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal is O=CC(CCO)NS(O)(O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal?
The InChIKey is DSTVNUAGHIVTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO4S/c11-8-1-3-10(4-2-8)17(15,16)12-9(7-14)5-6-13/h1-4,7,9,12-13,15-16H,5-6H2.
What are the key properties of 2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal?
2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal has a molecular weight of 263.29 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal is sourced from PubChem (CID 90862340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).