2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid

C10H13FO3S — CID 87155382

IUPAC2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid
SMILESCC(C)(CF)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C10H13FO3S/c1-10(2,7-11)8-5-3-4-6-9(8)15(12,13)14/h3-6H,7H2,1-2H3,(H,12,13,14)
InChIKeyMTTVBUIVRRUYQS-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.18
Rot. Bonds3

About 2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid

2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid (PubChem CID 87155382) has the molecular formula C10H13FO3S and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid
PubChem CID87155382
Molecular FormulaC10H13FO3S
Molecular Weight232.28 g/mol
Exact Mass232.06
IUPAC Name2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid
SMILESCC(C)(CF)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C10H13FO3S/c1-10(2,7-11)8-5-3-4-6-9(8)15(12,13)14/h3-6H,7H2,1-2H3,(H,12,13,14)
InChIKeyMTTVBUIVRRUYQS-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.18
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-(1,1,2-trifluoroethyl)benzenesulfonic acid
CID 88644811
N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
CID 175841862
anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid
CID 175120029
2-(1,1-diiododecyl)benzenesulfonic acid
CID 166707085
2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
2-methylbenzenesulfonic acid
CID 6925
2-methylbenzenesulfonic acid;nickel
CID 174250296
ethane;2-methylbenzenesulfonic acid
CID 54049338
benzene;2-fluorobenzenesulfonic acid
CID 174946544
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
2-(2-chlorophenyl)-2-methylpropane-1-sulfonic acid
CID 115046430

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid?
The IUPAC name of 2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid (CID 87155382) is 2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid is CC(C)(CF)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid?
The InChIKey is MTTVBUIVRRUYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO3S/c1-10(2,7-11)8-5-3-4-6-9(8)15(12,13)14/h3-6H,7H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid?
2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid has a molecular weight of 232.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 87155382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).