4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane

C15H21BO4S — CID 10924861

IUPAC4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane
SMILESCc1ccc(S(=O)(=O)/C=C/B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H21BO4S/c1-12-6-8-13(9-7-12)21(17,18)11-10-16-19-14(2,3)15(4,5)20-16/h6-11H,1-5H3/b11-10+
InChIKeyHCXAOKYQPOXKQC-ZHACJKMWSA-N
MW308.21 g/mol
LogP2.91
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane (PubChem CID 10924861) has the molecular formula C15H21BO4S and a molecular weight of 308.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane
PubChem CID10924861
Molecular FormulaC15H21BO4S
Molecular Weight308.21 g/mol
Exact Mass308.13
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane
SMILESCc1ccc(S(=O)(=O)/C=C/B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H21BO4S/c1-12-6-8-13(9-7-12)21(17,18)11-10-16-19-14(2,3)15(4,5)20-16/h6-11H,1-5H3/b11-10+
InChIKeyHCXAOKYQPOXKQC-ZHACJKMWSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane (CID 10924861) is 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane is Cc1ccc(S(=O)(=O)/C=C/B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane?
The InChIKey is HCXAOKYQPOXKQC-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H21BO4S/c1-12-6-8-13(9-7-12)21(17,18)11-10-16-19-14(2,3)15(4,5)20-16/h6-11H,1-5H3/b11-10+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane has a molecular weight of 308.21 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 10924861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).