1-benzylsulfonyl-4-propoxybenzene

C16H18O3S — CID 34245036

IUPAC1-benzylsulfonyl-4-propoxybenzene
SMILESCCCOc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C16H18O3S/c1-2-12-19-15-8-10-16(11-9-15)20(17,18)13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyJFUJFUKQHQGALD-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.45
Rot. Bonds6

About 1-benzylsulfonyl-4-propoxybenzene

1-benzylsulfonyl-4-propoxybenzene (PubChem CID 34245036) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-propoxybenzene.

Molecular Properties

Compound Name1-benzylsulfonyl-4-propoxybenzene
PubChem CID34245036
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1-benzylsulfonyl-4-propoxybenzene
SMILESCCCOc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C16H18O3S/c1-2-12-19-15-8-10-16(11-9-15)20(17,18)13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyJFUJFUKQHQGALD-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 161224902
CID 161224902
1-phenylmethoxy-4-propoxybenzene
CID 10728874
(4-propoxyphenyl)methanesulfonyl chloride
CID 114996230
azane;propoxybenzene
CID 66667480
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
propoxybenzene;sulfur dioxide
CID 174403655
4-(4-propoxyphenoxy)benzenesulfonamide
CID 43342703
(2R)-N-hydroxy-3-phenyl-2-[(4-propoxyphenyl)sulfonylamino]propanamide
CID 86624467
ethoxybenzene;propoxybenzene
CID 67747691
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
N-[(1-benzylpiperidin-4-yl)methyl]-4-propoxybenzenesulfonamide
CID 16887822
1-benzylsulfonyl-4-ethenylbenzene
CID 23089554

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-propoxybenzene?
The IUPAC name of 1-benzylsulfonyl-4-propoxybenzene (CID 34245036) is 1-benzylsulfonyl-4-propoxybenzene.
What is the SMILES notation for 1-benzylsulfonyl-4-propoxybenzene?
The canonical SMILES for 1-benzylsulfonyl-4-propoxybenzene is CCCOc1ccc(S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 1-benzylsulfonyl-4-propoxybenzene?
The InChIKey is JFUJFUKQHQGALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-2-12-19-15-8-10-16(11-9-15)20(17,18)13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3.
What are the key properties of 1-benzylsulfonyl-4-propoxybenzene?
1-benzylsulfonyl-4-propoxybenzene has a molecular weight of 290.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-propoxybenzene is sourced from PubChem (CID 34245036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).