2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid

C12H15FO4S — CID 174220012

IUPAC2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2(F)CCOC2)c1
InChIInChI=1S/C12H15FO4S/c1-9-2-3-11(18(14,15)16)10(6-9)7-12(13)4-5-17-8-12/h2-3,6H,4-5,7-8H2,1H3,(H,14,15,16)
InChIKeyLNZPCZDCUSSQAX-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.91
Rot. Bonds3

About 2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid

2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid (PubChem CID 174220012) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid
PubChem CID174220012
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2(F)CCOC2)c1
InChIInChI=1S/C12H15FO4S/c1-9-2-3-11(18(14,15)16)10(6-9)7-12(13)4-5-17-8-12/h2-3,6H,4-5,7-8H2,1H3,(H,14,15,16)
InChIKeyLNZPCZDCUSSQAX-UHFFFAOYSA-N
XLogP1.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-Fluoro-6-methylheptyl) 4-methylbenzenesulfonate
CID 176437218
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid
CID 54256106
4-Methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid
CID 87271451
2-Fluorooctyl p-toluenesulfonate
CID 14297706
(S)-2-fluorooctyl p-toluenesulfonate
CID 14297707
[(2S)-2-fluoro-2-methylheptyl] 4-methylbenzenesulfonate
CID 15346418
2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid
CID 18393321
2-[2-[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 54014899
2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
CID 54052625
(2R)-2-fluorooctyl tosylate
CID 54390883
4-[12-(Trifluoromethoxy)dodecyl]benzenesulfonic acid
CID 59366612
4-Methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
CID 87113934

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid (CID 174220012) is 2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CC2(F)CCOC2)c1.
What is the InChIKey of 2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid?
The InChIKey is LNZPCZDCUSSQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-9-2-3-11(18(14,15)16)10(6-9)7-12(13)4-5-17-8-12/h2-3,6H,4-5,7-8H2,1H3,(H,14,15,16).
What are the key properties of 2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid?
2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid has a molecular weight of 274.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 174220012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).