2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline

C15H20FNO3S — CID 81192196

IUPAC2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)C2CCOC3(CCCC3)C2)cc1F
InChIInChI=1S/C15H20FNO3S/c16-13-9-11(3-4-14(13)17)21(18,19)12-5-8-20-15(10-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2
InChIKeyQZJCDUKUIBBTGS-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.67
Rot. Bonds2

About 2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline

2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline (PubChem CID 81192196) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
PubChem CID81192196
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)C2CCOC3(CCCC3)C2)cc1F
InChIInChI=1S/C15H20FNO3S/c16-13-9-11(3-4-14(13)17)21(18,19)12-5-8-20-15(10-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2
InChIKeyQZJCDUKUIBBTGS-UHFFFAOYSA-N
XLogP2.67
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.67
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

2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81200757
2-fluoro-4-(oxan-3-ylsulfonyl)aniline
CID 107138203
4-cyclopentylsulfonyl-2-fluoroaniline
CID 81187896
2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81192550
4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81191909
2-fluoro-4-(2,2,5,5-tetramethyloxolan-3-yl)sulfonylaniline
CID 114624461
2,5-difluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 79905124
2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906440
(2-amino-5-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 82686001
(2,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79921615
3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 104831304
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906154

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
The IUPAC name of 2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline (CID 81192196) is 2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline.
What is the SMILES notation for 2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
The canonical SMILES for 2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline is Nc1ccc(S(=O)(=O)C2CCOC3(CCCC3)C2)cc1F.
What is the InChIKey of 2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
The InChIKey is QZJCDUKUIBBTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c16-13-9-11(3-4-14(13)17)21(18,19)12-5-8-20-15(10-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2.
What are the key properties of 2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline has a molecular weight of 313.39 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline is sourced from PubChem (CID 81192196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).