(4,4-difluorocyclohexyl)methanesulfonic acid

Name: (4,4-difluorocyclohexyl)methanesulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₇H₁₂F₂O₃S — CID 154021800

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 CID	154021800
Molecular Formula	C₇H₁₂F₂O₃S
Molecular Weight	214.23 g/mol
Exact Mass	214.05
IUPAC Name	(4,4-difluorocyclohexyl)methanesulfonic acid
SMILES	O=S(=O)(O)CC1CCC(F)(F)CC1
InChI	InChI=1S/C7H12F2O3S/c8-7(9)3-1-6(2-4-7)5-13(10,11)12/h6H,1-5H2,(H,10,11,12)
InChIKey	FZSKURGSGURTNO-UHFFFAOYSA-N
XLogP	1.70
TPSA	54.37 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	214.23
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 154021800 — identifiers, structure, computed properties (public domain)

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