4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid

C12H13FO4S — CID 146681784

IUPAC4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(c2cccc(F)c2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H13FO4S/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-18(16,17)7-5-12/h1-3,8H,4-7H2,(H,14,15)
InChIKeyWYSZLTMKNMPDOX-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.36
Rot. Bonds2

About 4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid

4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid (PubChem CID 146681784) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid
PubChem CID146681784
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Name4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(c2cccc(F)c2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H13FO4S/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-18(16,17)7-5-12/h1-3,8H,4-7H2,(H,14,15)
InChIKeyWYSZLTMKNMPDOX-UHFFFAOYSA-N
XLogP1.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 65008380
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1-[3-(4-fluorophenyl)phenyl]cyclopropane-1-carboxylic acid
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N-(3-acetamidophenyl)-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 26114516
4-(2-chlorophenyl)-1,1-dioxothiane-4-carboxylic acid
CID 146681779
1-(3-iodophenyl)cyclopentane-1-carboxylic acid
CID 117047003
[1-(3-fluorophenyl)cyclopentyl]-(4-methylpiperazin-1-yl)methanone
CID 112759609
[(2S)-1-anilino-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 40651443
1-(3-fluorophenyl)-N-(2-phenylpropan-2-yl)cyclopropane-1-carboxamide
CID 139815337
[3-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxy-2-oxopropyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 3976420
2-[1-(3-fluorophenyl)cyclopentyl]propanoic acid
CID 68973973
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CID 83549721

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid (CID 146681784) is 4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid is O=C(O)C1(c2cccc(F)c2)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is WYSZLTMKNMPDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-18(16,17)7-5-12/h1-3,8H,4-7H2,(H,14,15).
What are the key properties of 4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid?
4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 146681784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).