benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane

C9H6N3O6PS — CID 18410041

IUPACbenzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane
SMILESO=C=NOP(=S)(ON=C=O)ON=C=O.c1ccccc1
InChIInChI=1S/C6H6.C3N3O6PS/c1-2-4-6-5-3-1;7-1-4-10-13(14,11-5-2-8)12-6-3-9/h1-6H;
InChIKeyKAPFGIVRWYCDRZ-UHFFFAOYSA-N
MW315.20 g/mol
LogP1.70
Rot. Bonds6

About benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane

benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane (PubChem CID 18410041) has the molecular formula C9H6N3O6PS and a molecular weight of 315.20 g/mol. Its IUPAC name is benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane.

Molecular Properties

Compound Namebenzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane
PubChem CID18410041
Molecular FormulaC9H6N3O6PS
Molecular Weight315.20 g/mol
Exact Mass314.97
IUPAC Namebenzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane
SMILESO=C=NOP(=S)(ON=C=O)ON=C=O.c1ccccc1
InChIInChI=1S/C6H6.C3N3O6PS/c1-2-4-6-5-3-1;7-1-4-10-13(14,11-5-2-8)12-6-3-9/h1-6H;
InChIKeyKAPFGIVRWYCDRZ-UHFFFAOYSA-N
XLogP1.70
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

isocyanic acid;triphenoxy(sulfanylidene)-λ5-phosphane
CID 172773715
trichloro(isocyanatooxy)methane
CID 11116588
magnesium;benzene;oxygen(2-)
CID 172758407
dihydroxy-isocyanato-sulfanylidene-λ5-phosphane
CID 19873992
chloroiridium(2+);bis((triphenyl-λ5-phosphanylidene)methanone)
CID 88761085
benzene;isocyanic acid
CID 173039584
benzene;oxomethylideneiron
CID 174833475
isocyanato 2-hydroxy-3-phenylpropanoate
CID 140659916
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
benzoyl isocyanate;thiourea
CID 162243838
benzene;1,2-diisocyanatobenzene
CID 159551146
(15N)isocyanatobenzene
CID 71309417

Frequently Asked Questions

What is the IUPAC name of benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane?
The IUPAC name of benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane (CID 18410041) is benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane.
What is the SMILES notation for benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane?
The canonical SMILES for benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane is O=C=NOP(=S)(ON=C=O)ON=C=O.c1ccccc1.
What is the InChIKey of benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane?
The InChIKey is KAPFGIVRWYCDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3N3O6PS/c1-2-4-6-5-3-1;7-1-4-10-13(14,11-5-2-8)12-6-3-9/h1-6H;.
What are the key properties of benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane?
benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane has a molecular weight of 315.20 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane is sourced from PubChem (CID 18410041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).