4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde

C12H13FO3S — CID 115047789

IUPAC4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde
SMILESO=Cc1ccc(C(F)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H13FO3S/c13-12(11-5-6-17(15,16)8-11)10-3-1-9(7-14)2-4-10/h1-4,7,11-12H,5-6,8H2
InChIKeyOJCJPGGURMWPSK-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.94
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde

4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde (PubChem CID 115047789) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde
PubChem CID115047789
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde
SMILESO=Cc1ccc(C(F)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H13FO3S/c13-12(11-5-6-17(15,16)8-11)10-3-1-9(7-14)2-4-10/h1-4,7,11-12H,5-6,8H2
InChIKeyOJCJPGGURMWPSK-UHFFFAOYSA-N
XLogP1.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde
CID 115049999
4-(1-cyclopentyl-2,2-difluoroethyl)benzaldehyde
CID 115042518
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
(4-cyclobutylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 116505854
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine
CID 79438276
3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
CID 115528230
4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde
CID 115047309
4-[chloro(fluoro)methyl]benzaldehyde
CID 54039604
4-[(1R)-1-fluoroethyl]benzaldehyde
CID 124547500
(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 81441963
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
1-(4-cyclopropyloxyphenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 114519704

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde (CID 115047789) is 4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde is O=Cc1ccc(C(F)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde?
The InChIKey is OJCJPGGURMWPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c13-12(11-5-6-17(15,16)8-11)10-3-1-9(7-14)2-4-10/h1-4,7,11-12H,5-6,8H2.
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde?
4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde has a molecular weight of 256.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde is sourced from PubChem (CID 115047789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).