4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid

C13H21FO4S — CID 84815005

IUPAC4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCCC2)CCS(=O)(=O)CC1F
InChIInChI=1S/C13H21FO4S/c14-11-9-19(17,18)7-6-13(11,12(15)16)8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,16)
InChIKeyUNFQAYRQZKIGGB-UHFFFAOYSA-N
MW292.37 g/mol
LogP2.18
Rot. Bonds3

About 4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid

4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84815005) has the molecular formula C13H21FO4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid
PubChem CID84815005
Molecular FormulaC13H21FO4S
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCCC2)CCS(=O)(=O)CC1F
InChIInChI=1S/C13H21FO4S/c14-11-9-19(17,18)7-6-13(11,12(15)16)8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,16)
InChIKeyUNFQAYRQZKIGGB-UHFFFAOYSA-N
XLogP2.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
4-[2-(Trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 67055842
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
CID 70881665
3-Thiabicyclohexanecarboxylic acid
CID 129777947
4-(2-Fluoroethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84009839
3-(Fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84725473
4-(Fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84725474
3-(Cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
CID 84808371
4-Butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84809118
4,4-Difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid
CID 84809120
3-Butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
CID 84809121
4-(Cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84812423

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid (CID 84815005) is 4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid is O=C(O)C1(CC2CCCCC2)CCS(=O)(=O)CC1F.
What is the InChIKey of 4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is UNFQAYRQZKIGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO4S/c14-11-9-19(17,18)7-6-13(11,12(15)16)8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,16).
What are the key properties of 4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid?
4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 292.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84815005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).