4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane

C13H20BNO4S — CID 68862557

IUPAC4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CNS(=O)O)cc2)OC1(C)C
InChIInChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)11-7-5-10(6-8-11)9-15-20(16)17/h5-8,15H,9H2,1-4H3,(H,16,17)
InChIKeySYXKEKILGRZCCV-UHFFFAOYSA-N
MW297.19 g/mol
LogP1.21
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 68862557) has the molecular formula C13H20BNO4S and a molecular weight of 297.19 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane
PubChem CID68862557
Molecular FormulaC13H20BNO4S
Molecular Weight297.19 g/mol
Exact Mass297.12
IUPAC Name4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CNS(=O)O)cc2)OC1(C)C
InChIInChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)11-7-5-10(6-8-11)9-15-20(16)17/h5-8,15H,9H2,1-4H3,(H,16,17)
InChIKeySYXKEKILGRZCCV-UHFFFAOYSA-N
XLogP1.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane (CID 68862557) is 4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(CNS(=O)O)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is SYXKEKILGRZCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)11-7-5-10(6-8-11)9-15-20(16)17/h5-8,15H,9H2,1-4H3,(H,16,17).
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 297.19 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 68862557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).