1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid

C12H22O4S — CID 58519799

IUPAC1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid
SMILES[2H]C1([2H])CCC(CS(=O)(=O)C(C)(C)C)(C(=O)O)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)/i4D2,5D2,7D2
InChIKeyQILRJWOONIPWLV-NWYZMDSRSA-N
MW268.41 g/mol
LogP2.23
Rot. Bonds3

About 1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid

1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid (PubChem CID 58519799) has the molecular formula C12H22O4S and a molecular weight of 268.41 g/mol. Its IUPAC name is 1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid
PubChem CID58519799
Molecular FormulaC12H22O4S
Molecular Weight268.41 g/mol
Exact Mass268.16
IUPAC Name1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid
SMILES[2H]C1([2H])CCC(CS(=O)(=O)C(C)(C)C)(C(=O)O)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)/i4D2,5D2,7D2
InChIKeyQILRJWOONIPWLV-NWYZMDSRSA-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 ≤ 500268.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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 1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid (CID 58519799) is 1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid is [2H]C1([2H])CCC(CS(=O)(=O)C(C)(C)C)(C(=O)O)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid?
The InChIKey is QILRJWOONIPWLV-NWYZMDSRSA-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)/i4D2,5D2,7D2.
What are the key properties of 1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid?
1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid has a molecular weight of 268.41 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 1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid is sourced from PubChem (CID 58519799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).