[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride

C14H17BClF3O4S — CID 164681012

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride
SMILESCC1(C)OB(c2ccc(CS(=O)(=O)Cl)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H17BClF3O4S/c1-12(2)13(3,4)23-15(22-12)10-6-5-9(8-24(16,20)21)11(7-10)14(17,18)19/h5-7H,8H2,1-4H3
InChIKeyCYHWQBKNPISYGV-UHFFFAOYSA-N
MW384.61 g/mol
LogP3.07
Rot. Bonds3

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride (PubChem CID 164681012) has the molecular formula C14H17BClF3O4S and a molecular weight of 384.61 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride
PubChem CID164681012
Molecular FormulaC14H17BClF3O4S
Molecular Weight384.61 g/mol
Exact Mass384.06
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride
SMILESCC1(C)OB(c2ccc(CS(=O)(=O)Cl)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H17BClF3O4S/c1-12(2)13(3,4)23-15(22-12)10-6-5-9(8-24(16,20)21)11(7-10)14(17,18)19/h5-7H,8H2,1-4H3
InChIKeyCYHWQBKNPISYGV-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 53.07
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride (CID 164681012) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride is CC1(C)OB(c2ccc(CS(=O)(=O)Cl)c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride?
The InChIKey is CYHWQBKNPISYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BClF3O4S/c1-12(2)13(3,4)23-15(22-12)10-6-5-9(8-24(16,20)21)11(7-10)14(17,18)19/h5-7H,8H2,1-4H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride has a molecular weight of 384.61 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfonyl chloride is sourced from PubChem (CID 164681012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).