4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial

C11H10ClFO3S2 — CID 123912564

IUPAC4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial
SMILESCC(C=S)C(=O)CS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H10ClFO3S2/c1-7(5-17)10(14)6-18(15,16)11-3-2-8(13)4-9(11)12/h2-5,7H,6H2,1H3
InChIKeyOMQPDCXXDIUZLK-UHFFFAOYSA-N
MW308.78 g/mol
LogP2.46
Rot. Bonds5

About 4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial

4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial (PubChem CID 123912564) has the molecular formula C11H10ClFO3S2 and a molecular weight of 308.78 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial
PubChem CID123912564
Molecular FormulaC11H10ClFO3S2
Molecular Weight308.78 g/mol
Exact Mass307.97
IUPAC Name4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial
SMILESCC(C=S)C(=O)CS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H10ClFO3S2/c1-7(5-17)10(14)6-18(15,16)11-3-2-8(13)4-9(11)12/h2-5,7H,6H2,1H3
InChIKeyOMQPDCXXDIUZLK-UHFFFAOYSA-N
XLogP2.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl 2-chloro-4-fluorobenzenesulfonate
CID 89056291
2-[(2-chloro-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
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CID 159013050
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid
CID 160737389
(2S,3R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935327
2-chloro-N-ethyl-4-fluorobenzenesulfonamide
CID 18338331
2-chloro-4-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824623
2-[(2-chloro-4-fluorophenyl)sulfonyl-ethylamino]acetic acid
CID 54900227
2-chloro-N-[2-[(2-chloro-4-fluorophenyl)sulfonylamino]ethyl]-4-fluorobenzenesulfonamide
CID 52565640
1-(2-chloro-4-fluorophenyl)-4-methylpentan-3-one
CID 43175852
2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 10338417

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial (CID 123912564) is 4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial is CC(C=S)C(=O)CS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial?
The InChIKey is OMQPDCXXDIUZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO3S2/c1-7(5-17)10(14)6-18(15,16)11-3-2-8(13)4-9(11)12/h2-5,7H,6H2,1H3.
What are the key properties of 4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial?
4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial has a molecular weight of 308.78 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)sulfonyl-2-methyl-3-oxobutanethial is sourced from PubChem (CID 123912564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).