(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal

C17H17FO5S2 — CID 135061127

IUPAC(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal
SMILESC[C@H](CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17FO5S2/c1-14(12-13-19)17(18,24(20,21)15-8-4-2-5-9-15)25(22,23)16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3/t14-/m1/s1
InChIKeyBEVAVOQMYWWWEH-CQSZACIVSA-N
MW384.45 g/mol
LogP2.78
Rot. Bonds7

About (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal

(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal (PubChem CID 135061127) has the molecular formula C17H17FO5S2 and a molecular weight of 384.45 g/mol. Its IUPAC name is (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal.

Molecular Properties

Compound Name(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal
PubChem CID135061127
Molecular FormulaC17H17FO5S2
Molecular Weight384.45 g/mol
Exact Mass384.05
IUPAC Name(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal
SMILESC[C@H](CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17FO5S2/c1-14(12-13-19)17(18,24(20,21)15-8-4-2-5-9-15)25(22,23)16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3/t14-/m1/s1
InChIKeyBEVAVOQMYWWWEH-CQSZACIVSA-N
XLogP2.78
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[Bis(benzenesulfonyl)-fluoromethyl]pentanal
CID 135070963
(E,3S)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
CID 44208037
[(E,2S)-1-(benzenesulfonyl)-2-ethenyl-1-fluoropent-3-enyl]sulfonylbenzene
CID 44519651
[(2R)-1-(benzenesulfonyl)-1-fluoro-2-methylbut-3-enyl]sulfonylbenzene
CID 44519652
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
CID 101477173
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one
CID 101477175
1,1-Bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-ol
CID 101783933
[(E)-1-(benzenesulfonyl)-1-fluoropent-3-enyl]sulfonylbenzene
CID 101784110
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-2-methylidenebutanoate
CID 101966995
[1-(Benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene
CID 102169984
[1-(Benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene
CID 102169991
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
CID 135019279

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal?
The IUPAC name of (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal (CID 135061127) is (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal.
What is the SMILES notation for (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal?
The canonical SMILES for (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal is C[C@H](CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal?
The InChIKey is BEVAVOQMYWWWEH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17FO5S2/c1-14(12-13-19)17(18,24(20,21)15-8-4-2-5-9-15)25(22,23)16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal?
(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal has a molecular weight of 384.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal is sourced from PubChem (CID 135061127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).