4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene

C19H29FO3S — CID 58218172

IUPAC4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
SMILESCCCCS(=O)(=O)CC(c1ccc(F)c(OCC2CC2)c1)C(C)C
InChIInChI=1S/C19H29FO3S/c1-4-5-10-24(21,22)13-17(14(2)3)16-8-9-18(20)19(11-16)23-12-15-6-7-15/h8-9,11,14-15,17H,4-7,10,12-13H2,1-3H3
InChIKeyXTKANLCFRJWJFP-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.57
Rot. Bonds10

About 4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene

4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene (PubChem CID 58218172) has the molecular formula C19H29FO3S and a molecular weight of 356.50 g/mol. Its IUPAC name is 4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene.

Molecular Properties

Compound Name4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
PubChem CID58218172
Molecular FormulaC19H29FO3S
Molecular Weight356.50 g/mol
Exact Mass356.18
IUPAC Name4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
SMILESCCCCS(=O)(=O)CC(c1ccc(F)c(OCC2CC2)c1)C(C)C
InChIInChI=1S/C19H29FO3S/c1-4-5-10-24(21,22)13-17(14(2)3)16-8-9-18(20)19(11-16)23-12-15-6-7-15/h8-9,11,14-15,17H,4-7,10,12-13H2,1-3H3
InChIKeyXTKANLCFRJWJFP-UHFFFAOYSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene?
The IUPAC name of 4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene (CID 58218172) is 4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene.
What is the SMILES notation for 4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene?
The canonical SMILES for 4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene is CCCCS(=O)(=O)CC(c1ccc(F)c(OCC2CC2)c1)C(C)C.
What is the InChIKey of 4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene?
The InChIKey is XTKANLCFRJWJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FO3S/c1-4-5-10-24(21,22)13-17(14(2)3)16-8-9-18(20)19(11-16)23-12-15-6-7-15/h8-9,11,14-15,17H,4-7,10,12-13H2,1-3H3.
What are the key properties of 4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene?
4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene has a molecular weight of 356.50 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylsulfonyl-3-methylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene is sourced from PubChem (CID 58218172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).