4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid

C13H17FO3S — CID 87156208

IUPAC4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CC2CCCCC2F)cc1
InChIInChI=1S/C13H17FO3S/c14-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)18(15,16)17/h5-8,11,13H,1-4,9H2,(H,15,16,17)
InChIKeyBUPMZKXRHBDJBC-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.00
Rot. Bonds3

About 4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid

4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid (PubChem CID 87156208) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid
PubChem CID87156208
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CC2CCCCC2F)cc1
InChIInChI=1S/C13H17FO3S/c14-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)18(15,16)17/h5-8,11,13H,1-4,9H2,(H,15,16,17)
InChIKeyBUPMZKXRHBDJBC-UHFFFAOYSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.00
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

(2-fluorocyclohexyl)methanesulfonic acid
CID 87155584
4-(sulfanylmethyl)benzenesulfonic acid
CID 57264767
4-ethylbenzenesulfonic acid
CID 144748480
4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid
CID 118435696
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid
CID 118360993
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid
CID 94830309
(4-sulfophenyl)methylazanium hydroxide
CID 87615746
4-(cyclohexylamino)benzenesulfonic acid
CID 141225645
4-[(2-hydroxycyclohexyl)methyl]phenol
CID 54410536
4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid
CID 118142370

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid?
The IUPAC name of 4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid (CID 87156208) is 4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(CC2CCCCC2F)cc1.
What is the InChIKey of 4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid?
The InChIKey is BUPMZKXRHBDJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c14-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)18(15,16)17/h5-8,11,13H,1-4,9H2,(H,15,16,17).
What are the key properties of 4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid?
4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid has a molecular weight of 272.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorocyclohexyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 87156208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).