1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene

C16H23FO2S — CID 175488867

IUPAC1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene
SMILESCCC(C)C1CCCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H23FO2S/c1-3-12(2)15-6-4-5-7-16(15)20(18,19)14-10-8-13(17)9-11-14/h8-12,15-16H,3-7H2,1-2H3
InChIKeyUQDUHHQDNKJVRQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.20
Rot. Bonds4

About 1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene

1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene (PubChem CID 175488867) has the molecular formula C16H23FO2S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene.

Molecular Properties

Compound Name1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene
PubChem CID175488867
Molecular FormulaC16H23FO2S
Molecular Weight298.42 g/mol
Exact Mass298.14
IUPAC Name1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene
SMILESCCC(C)C1CCCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H23FO2S/c1-3-12(2)15-6-4-5-7-16(15)20(18,19)14-10-8-13(17)9-11-14/h8-12,15-16H,3-7H2,1-2H3
InChIKeyUQDUHHQDNKJVRQ-UHFFFAOYSA-N
XLogP4.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene?
The IUPAC name of 1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene (CID 175488867) is 1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene.
What is the SMILES notation for 1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene?
The canonical SMILES for 1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene is CCC(C)C1CCCCC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene?
The InChIKey is UQDUHHQDNKJVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO2S/c1-3-12(2)15-6-4-5-7-16(15)20(18,19)14-10-8-13(17)9-11-14/h8-12,15-16H,3-7H2,1-2H3.
What are the key properties of 1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene?
1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene has a molecular weight of 298.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene is sourced from PubChem (CID 175488867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).