1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid

C12H20F2O4S — CID 58814866

IUPAC1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CC1(CCC(CC1)(F)F)C(=O)O
InChIInChI=1S/C12H20F2O4S/c1-10(2,3)19(17,18)8-11(9(15)16)4-6-12(13,14)7-5-11/h4-8H2,1-3H3,(H,15,16)
InChIKeyDFGKCBJTIXJPQX-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.80
Rot. Bonds4

About 1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid

1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 58814866) has the molecular formula C12H20F2O4S and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID58814866
Molecular FormulaC12H20F2O4S
Molecular Weight298.35 g/mol
Exact Mass298.11
IUPAC Name1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CC1(CCC(CC1)(F)F)C(=O)O
InChIInChI=1S/C12H20F2O4S/c1-10(2,3)19(17,18)8-11(9(15)16)4-6-12(13,14)7-5-11/h4-8H2,1-3H3,(H,15,16)
InChIKeyDFGKCBJTIXJPQX-UHFFFAOYSA-N
XLogP1.80
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity447

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,7,7,7-Heptafluoro-2-methyl-2-propylsulfonylheptanoic acid
CID 57788394
1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
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
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,7,7,7-Heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid
CID 86632850
Methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
CID 89380494
2-Ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 90870630
3,3-Dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid
CID 91186027
Methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 117754912
3-Fluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoic acid
CID 141172564

Frequently Asked Questions

What is the IUPAC name of 1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid (CID 58814866) is 1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid is CC(C)(C)S(=O)(=O)CC1(CCC(CC1)(F)F)C(=O)O.
What is the InChIKey of 1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is DFGKCBJTIXJPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O4S/c1-10(2,3)19(17,18)8-11(9(15)16)4-6-12(13,14)7-5-11/h4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 298.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 58814866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).