(4,4-difluorocyclohexyl)methanesulfonic acid

C7H12F2O3S — CID 154021800

IUPAC(4,4-difluorocyclohexyl)methanesulfonic acid
SMILESO=S(=O)(O)CC1CCC(F)(F)CC1
InChIInChI=1S/C7H12F2O3S/c8-7(9)3-1-6(2-4-7)5-13(10,11)12/h6H,1-5H2,(H,10,11,12)
InChIKeyFZSKURGSGURTNO-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.70
Rot. Bonds2

About (4,4-difluorocyclohexyl)methanesulfonic acid

(4,4-difluorocyclohexyl)methanesulfonic acid (PubChem CID 154021800) has the molecular formula C7H12F2O3S and a molecular weight of 214.23 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methanesulfonic acid.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methanesulfonic acid
PubChem CID154021800
Molecular FormulaC7H12F2O3S
Molecular Weight214.23 g/mol
Exact Mass214.05
IUPAC Name(4,4-difluorocyclohexyl)methanesulfonic acid
SMILESO=S(=O)(O)CC1CCC(F)(F)CC1
InChIInChI=1S/C7H12F2O3S/c8-7(9)3-1-6(2-4-7)5-13(10,11)12/h6H,1-5H2,(H,10,11,12)
InChIKeyFZSKURGSGURTNO-UHFFFAOYSA-N
XLogP1.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4,4-dimethylcyclohexyl)methanesulfonic acid
CID 131183489
cyclopentylmethanesulfonic acid;hydrochloride
CID 174643777
1,1-difluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane
CID 59378281
(4,4-difluorocyclohexyl)methanol;ethane
CID 162726117
[4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid
CID 175188256
4-ethyl-1,1-difluorocycloheptane;molecular hydrogen
CID 178021496
4-(bromomethyl)-1,1-difluorocyclohexane;(4,4-difluorocyclohexyl)methanol
CID 159319848
(1,1-dioxothietan-3-yl)methanesulfonic acid
CID 156503243
3-(4,4-difluorocyclohexyl)propyl methanesulfonate
CID 142689451
(2-fluorocyclohexyl)methanesulfonic acid
CID 87155584
1,1-difluoro-4-(methylsulfanylmethyl)cyclohexane
CID 134254896
(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride
CID 138958473

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methanesulfonic acid?
The IUPAC name of (4,4-difluorocyclohexyl)methanesulfonic acid (CID 154021800) is (4,4-difluorocyclohexyl)methanesulfonic acid.
What is the SMILES notation for (4,4-difluorocyclohexyl)methanesulfonic acid?
The canonical SMILES for (4,4-difluorocyclohexyl)methanesulfonic acid is O=S(=O)(O)CC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)methanesulfonic acid?
The InChIKey is FZSKURGSGURTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3S/c8-7(9)3-1-6(2-4-7)5-13(10,11)12/h6H,1-5H2,(H,10,11,12).
What are the key properties of (4,4-difluorocyclohexyl)methanesulfonic acid?
(4,4-difluorocyclohexyl)methanesulfonic acid has a molecular weight of 214.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methanesulfonic acid is sourced from PubChem (CID 154021800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).