trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide

C7H7BF3OS- — CID 63703679

IUPACtrifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide
SMILESOc1ccc(SC[B-](F)(F)F)cc1
InChIInChI=1S/C7H7BF3OS/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4,12H,5H2/q-1
InChIKeyVSYDSDQVTCVETR-UHFFFAOYSA-N
MW207.01 g/mol
LogP2.87
Rot. Bonds3

About trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide

trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide (PubChem CID 63703679) has the molecular formula C7H7BF3OS- and a molecular weight of 207.01 g/mol. Its IUPAC name is trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide
PubChem CID63703679
Molecular FormulaC7H7BF3OS-
Molecular Weight207.01 g/mol
Exact Mass207.03
IUPAC Nametrifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide
SMILESOc1ccc(SC[B-](F)(F)F)cc1
InChIInChI=1S/C7H7BF3OS/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4,12H,5H2/q-1
InChIKeyVSYDSDQVTCVETR-UHFFFAOYSA-N
XLogP2.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.01
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide?
The IUPAC name of trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide (CID 63703679) is trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide.
What is the SMILES notation for trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide?
The canonical SMILES for trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide is Oc1ccc(SC[B-](F)(F)F)cc1.
What is the InChIKey of trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide?
The InChIKey is VSYDSDQVTCVETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF3OS/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4,12H,5H2/q-1.
What are the key properties of trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide?
trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide has a molecular weight of 207.01 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide is sourced from PubChem (CID 63703679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).