(2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene

C17H18O4S — CID 163999254

IUPAC(2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene
SMILESCCC(=C(Oc1ccccc1)Oc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H18O4S/c1-3-16(22(2,18)19)17(20-14-10-6-4-7-11-14)21-15-12-8-5-9-13-15/h4-13H,3H2,1-2H3
InChIKeyUHMCAFVHSPTLRL-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.77
Rot. Bonds6

About (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene

(2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene (PubChem CID 163999254) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene.

Molecular Properties

Compound Name(2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene
PubChem CID163999254
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene
SMILESCCC(=C(Oc1ccccc1)Oc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H18O4S/c1-3-16(22(2,18)19)17(20-14-10-6-4-7-11-14)21-15-12-8-5-9-13-15/h4-13H,3H2,1-2H3
InChIKeyUHMCAFVHSPTLRL-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene?
The IUPAC name of (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene (CID 163999254) is (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene.
What is the SMILES notation for (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene?
The canonical SMILES for (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene is CCC(=C(Oc1ccccc1)Oc1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene?
The InChIKey is UHMCAFVHSPTLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-3-16(22(2,18)19)17(20-14-10-6-4-7-11-14)21-15-12-8-5-9-13-15/h4-13H,3H2,1-2H3.
What are the key properties of (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene?
(2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene has a molecular weight of 318.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonyl-1-phenoxybut-1-enoxy)benzene is sourced from PubChem (CID 163999254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).