boric acid;phenol;(phenyldisulfanyl)benzene

C18H19BO4S2 — CID 174972963

IUPACboric acid;phenol;(phenyldisulfanyl)benzene
SMILESOB(O)O.Oc1ccccc1.c1ccc(SSc2ccccc2)cc1
InChIInChI=1S/C12H10S2.C6H6O.BH3O3/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12;7-6-4-2-1-3-5-6;2-1(3)4/h1-10H;1-5,7H;2-4H
InChIKeyCICUZODDRVNMRA-UHFFFAOYSA-N
MW374.29 g/mol
LogP3.83
Rot. Bonds3

About boric acid;phenol;(phenyldisulfanyl)benzene

boric acid;phenol;(phenyldisulfanyl)benzene (PubChem CID 174972963) has the molecular formula C18H19BO4S2 and a molecular weight of 374.29 g/mol. Its IUPAC name is boric acid;phenol;(phenyldisulfanyl)benzene.

Molecular Properties

Compound Nameboric acid;phenol;(phenyldisulfanyl)benzene
PubChem CID174972963
Molecular FormulaC18H19BO4S2
Molecular Weight374.29 g/mol
Exact Mass374.08
IUPAC Nameboric acid;phenol;(phenyldisulfanyl)benzene
SMILESOB(O)O.Oc1ccccc1.c1ccc(SSc2ccccc2)cc1
InChIInChI=1S/C12H10S2.C6H6O.BH3O3/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12;7-6-4-2-1-3-5-6;2-1(3)4/h1-10H;1-5,7H;2-4H
InChIKeyCICUZODDRVNMRA-UHFFFAOYSA-N
XLogP3.83
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene;boric acid;phenol
CID 174946878
3-[(4-hydroxyphenyl)disulfanyl]phenol
CID 162512024
neodymium;phenol
CID 154361260
aluminum phenol
CID 19023057
CID 159904044
CID 159904044
phenol;phosphane
CID 159689182
CID 67496590
CID 67496590
argon;phenol
CID 159678450
molybdenum;phenol
CID 154246724
phenol;tantalum
CID 19915613
phenol;titanium(2+)
CID 23042599
CID 161001247
CID 161001247

Frequently Asked Questions

What is the IUPAC name of boric acid;phenol;(phenyldisulfanyl)benzene?
The IUPAC name of boric acid;phenol;(phenyldisulfanyl)benzene (CID 174972963) is boric acid;phenol;(phenyldisulfanyl)benzene.
What is the SMILES notation for boric acid;phenol;(phenyldisulfanyl)benzene?
The canonical SMILES for boric acid;phenol;(phenyldisulfanyl)benzene is OB(O)O.Oc1ccccc1.c1ccc(SSc2ccccc2)cc1.
What is the InChIKey of boric acid;phenol;(phenyldisulfanyl)benzene?
The InChIKey is CICUZODDRVNMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S2.C6H6O.BH3O3/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12;7-6-4-2-1-3-5-6;2-1(3)4/h1-10H;1-5,7H;2-4H.
What are the key properties of boric acid;phenol;(phenyldisulfanyl)benzene?
boric acid;phenol;(phenyldisulfanyl)benzene has a molecular weight of 374.29 g/mol, XLogP of 3.83, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;phenol;(phenyldisulfanyl)benzene is sourced from PubChem (CID 174972963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).