2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane

C12H17BO5S — CID 174917985

IUPAC2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane
SMILESCCCOc1ccc(S(C)(=O)=O)cc1B1OCCO1
InChIInChI=1S/C12H17BO5S/c1-3-6-16-12-5-4-10(19(2,14)15)9-11(12)13-17-7-8-18-13/h4-5,9H,3,6-8H2,1-2H3
InChIKeyBJEDSIKZYUROFT-UHFFFAOYSA-N
MW284.14 g/mol
LogP0.62
Rot. Bonds5

About 2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane

2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 174917985) has the molecular formula C12H17BO5S and a molecular weight of 284.14 g/mol. Its IUPAC name is 2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane
PubChem CID174917985
Molecular FormulaC12H17BO5S
Molecular Weight284.14 g/mol
Exact Mass284.09
IUPAC Name2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane
SMILESCCCOc1ccc(S(C)(=O)=O)cc1B1OCCO1
InChIInChI=1S/C12H17BO5S/c1-3-6-16-12-5-4-10(19(2,14)15)9-11(12)13-17-7-8-18-13/h4-5,9H,3,6-8H2,1-2H3
InChIKeyBJEDSIKZYUROFT-UHFFFAOYSA-N
XLogP0.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxyphenyl 4-isopropoxyphenylsulfone
CID 9904141
3-{[4-(But-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
CID 23627203
4-Sulfophenylmethallyl ether
CID 23677970
2,2'-(Sulphonylbis(4,1-phenyleneoxy))bisethanol
CID 95071
Benzene, 1-methoxy-4-(methylsulfonyl)-
CID 137966
4-(4-Methoxy-benzenesulfonyl)-butane-2-thiol
CID 15516780
1-(4-Methoxy-benzenesulfonyl)-heptane-3-thiol
CID 15516781
3-(4-Methoxy-benzenesulfonyl)-propane-1-thiol
CID 18411961
3-(4-Methoxy-benzenesulfonyl)-hexane-1-thiol
CID 19366844
3-(4-Methoxy-benzenesulfonyl)-pentane-1-thiol
CID 19366856
3-(4-Methoxy-benzenesulfonyl)-cyclopentanethiol
CID 44294636
Thiol-aryl sulfone, 8a
CID 25138252

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane (CID 174917985) is 2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane is CCCOc1ccc(S(C)(=O)=O)cc1B1OCCO1.
What is the InChIKey of 2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is BJEDSIKZYUROFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO5S/c1-3-6-16-12-5-4-10(19(2,14)15)9-11(12)13-17-7-8-18-13/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of 2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane?
2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 284.14 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfonyl-2-propoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 174917985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).