2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline

C14H20FNO3S — CID 114624461

IUPAC2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline
SMILESCC1(C)CC(S(=O)(=O)c2ccc(N)c(F)c2)C(C)(C)O1
InChIInChI=1S/C14H20FNO3S/c1-13(2)8-12(14(3,4)19-13)20(17,18)9-5-6-11(16)10(15)7-9/h5-7,12H,8,16H2,1-4H3
InChIKeyQYDAFTPUXDACSM-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.53
Rot. Bonds2

About 2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline

2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline (PubChem CID 114624461) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline.

Molecular Properties

Compound Name2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline
PubChem CID114624461
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline
SMILESCC1(C)CC(S(=O)(=O)c2ccc(N)c(F)c2)C(C)(C)O1
InChIInChI=1S/C14H20FNO3S/c1-13(2)8-12(14(3,4)19-13)20(17,18)9-5-6-11(16)10(15)7-9/h5-7,12H,8,16H2,1-4H3
InChIKeyQYDAFTPUXDACSM-UHFFFAOYSA-N
XLogP2.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline?
The IUPAC name of 2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline (CID 114624461) is 2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline.
What is the SMILES notation for 2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline?
The canonical SMILES for 2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline is CC1(C)CC(S(=O)(=O)c2ccc(N)c(F)c2)C(C)(C)O1.
What is the InChIKey of 2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline?
The InChIKey is QYDAFTPUXDACSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-13(2)8-12(14(3,4)19-13)20(17,18)9-5-6-11(16)10(15)7-9/h5-7,12H,8,16H2,1-4H3.
What are the key properties of 2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline?
2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline has a molecular weight of 301.38 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline is sourced from PubChem (CID 114624461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).