5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline

C12H16FNO3S — CID 81185902

IUPAC5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline
SMILESNc1cc(F)ccc1S(=O)(=O)CCC1CCCO1
InChIInChI=1S/C12H16FNO3S/c13-9-3-4-12(11(14)8-9)18(15,16)7-5-10-2-1-6-17-10/h3-4,8,10H,1-2,5-7,14H2
InChIKeyDWOAWBBBRQWCFM-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.75
Rot. Bonds4

About 5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline

5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline (PubChem CID 81185902) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline
PubChem CID81185902
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline
SMILESNc1cc(F)ccc1S(=O)(=O)CCC1CCCO1
InChIInChI=1S/C12H16FNO3S/c13-9-3-4-12(11(14)8-9)18(15,16)7-5-10-2-1-6-17-10/h3-4,8,10H,1-2,5-7,14H2
InChIKeyDWOAWBBBRQWCFM-UHFFFAOYSA-N
XLogP1.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714
2-amino-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 54888363
3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81192653
4-fluoro-1-N-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 61431331
2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide
CID 80646014
4-fluoro-2-(oxolan-2-ylmethyl)aniline
CID 105449109
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904
2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 65163000
N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide
CID 97010806
4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
CID 65162800
2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 105411581

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline?
The IUPAC name of 5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline (CID 81185902) is 5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline?
The canonical SMILES for 5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline is Nc1cc(F)ccc1S(=O)(=O)CCC1CCCO1.
What is the InChIKey of 5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline?
The InChIKey is DWOAWBBBRQWCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-9-3-4-12(11(14)8-9)18(15,16)7-5-10-2-1-6-17-10/h3-4,8,10H,1-2,5-7,14H2.
What are the key properties of 5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline?
5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline has a molecular weight of 273.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 81185902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).