2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid

C12H22O4S — CID 58519789

IUPAC2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid
SMILES[2H]C([2H])([2H])C(C)(C)S(=O)(=O)CC1(C(=O)O)CCC([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C12H22O4S/c1-11(2,3)17(15,16)9-12(10(13)14)7-5-4-6-8-12/h4-9H2,1-3H3,(H,13,14)/i1D3,4D2,5D2,7D2
InChIKeyQILRJWOONIPWLV-DMZVGXKVSA-N
MW271.43 g/mol
LogP2.23
Rot. Bonds3

About 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid

2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid (PubChem CID 58519789) has the molecular formula C12H22O4S and a molecular weight of 271.43 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid
PubChem CID58519789
Molecular FormulaC12H22O4S
Molecular Weight271.43 g/mol
Exact Mass271.18
IUPAC Name2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid
SMILES[2H]C([2H])([2H])C(C)(C)S(=O)(=O)CC1(C(=O)O)CCC([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C12H22O4S/c1-11(2,3)17(15,16)9-12(10(13)14)7-5-4-6-8-12/h4-9H2,1-3H3,(H,13,14)/i1D3,4D2,5D2,7D2
InChIKeyQILRJWOONIPWLV-DMZVGXKVSA-N
XLogP2.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-(Methylsulfonyl)cyclohexanecarboxylic acid
CID 70274085
2-Methanesulfonylcyclohexane-1-carboxylic acid
CID 115024682
3-Methyl-8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octane-3-carboxylic acid
CID 132354076
1,1-Dioxo-1lambda6-thiaspiro[3.5]nonane-2-carboxylic acid
CID 155820871
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
CID 70881665
1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane
CID 159834616
4-Methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid
CID 139242562
4-(2-Fluoroethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84009839
4-Butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84809118
4-(Cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid
CID 84815005
3-(Cyclohexylmethyl)-4-fluoro-1,1-dioxothiane-3-carboxylic acid
CID 84815007

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid (CID 58519789) is 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid is [2H]C([2H])([2H])C(C)(C)S(=O)(=O)CC1(C(=O)O)CCC([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid?
The InChIKey is QILRJWOONIPWLV-DMZVGXKVSA-N. The full InChI is InChI=1S/C12H22O4S/c1-11(2,3)17(15,16)9-12(10(13)14)7-5-4-6-8-12/h4-9H2,1-3H3,(H,13,14)/i1D3,4D2,5D2,7D2.
What are the key properties of 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid?
2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid has a molecular weight of 271.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58519789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).