nitrosulfanylmethylbenzene;phosphoric acid;trihydrate

C7H19NO13P2S — CID 174965770

IUPACnitrosulfanylmethylbenzene;phosphoric acid;trihydrate
SMILESO.O.O.O=P(O)(O)O.O=P(O)(O)O.O=[N+]([O-])SCc1ccccc1
InChIInChI=1S/C7H7NO2S.2H3O4P.3H2O/c9-8(10)11-6-7-4-2-1-3-5-7;2*1-5(2,3)4;;;/h1-5H,6H2;2*(H3,1,2,3,4);3*1H2
InChIKeyBMCLOPCOSUFNSC-UHFFFAOYSA-N
MW419.24 g/mol
LogP-2.22
Rot. Bonds3

About nitrosulfanylmethylbenzene;phosphoric acid;trihydrate

nitrosulfanylmethylbenzene;phosphoric acid;trihydrate (PubChem CID 174965770) has the molecular formula C7H19NO13P2S and a molecular weight of 419.24 g/mol. Its IUPAC name is nitrosulfanylmethylbenzene;phosphoric acid;trihydrate.

Molecular Properties

Compound Namenitrosulfanylmethylbenzene;phosphoric acid;trihydrate
PubChem CID174965770
Molecular FormulaC7H19NO13P2S
Molecular Weight419.24 g/mol
Exact Mass419.01
IUPAC Namenitrosulfanylmethylbenzene;phosphoric acid;trihydrate
SMILESO.O.O.O=P(O)(O)O.O=P(O)(O)O.O=[N+]([O-])SCc1ccccc1
InChIInChI=1S/C7H7NO2S.2H3O4P.3H2O/c9-8(10)11-6-7-4-2-1-3-5-7;2*1-5(2,3)4;;;/h1-5H,6H2;2*(H3,1,2,3,4);3*1H2
InChIKeyBMCLOPCOSUFNSC-UHFFFAOYSA-N
XLogP-2.22
TPSA293.16 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.24
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(nitrodisulfanyl)methylbenzene
CID 175313203
benzylsulfanyl(hydroxy)phosphinate
CID 140570730
benzylbenzene;phosphoric acid
CID 161249494
O-nitro 2-phenylethanethioate
CID 139654311
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
(4-nitrophenyl)methyl-phenylphosphinic acid
CID 10446198
potassium 1-benzylsulfanyl-2-nitroethenethiol
CID 74086896
methanol;nitromethylbenzene
CID 175133147
benzyl(nitro)silane
CID 154448614
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide
CID 1250808
1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium
CID 134971653

Frequently Asked Questions

What is the IUPAC name of nitrosulfanylmethylbenzene;phosphoric acid;trihydrate?
The IUPAC name of nitrosulfanylmethylbenzene;phosphoric acid;trihydrate (CID 174965770) is nitrosulfanylmethylbenzene;phosphoric acid;trihydrate.
What is the SMILES notation for nitrosulfanylmethylbenzene;phosphoric acid;trihydrate?
The canonical SMILES for nitrosulfanylmethylbenzene;phosphoric acid;trihydrate is O.O.O.O=P(O)(O)O.O=P(O)(O)O.O=[N+]([O-])SCc1ccccc1.
What is the InChIKey of nitrosulfanylmethylbenzene;phosphoric acid;trihydrate?
The InChIKey is BMCLOPCOSUFNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S.2H3O4P.3H2O/c9-8(10)11-6-7-4-2-1-3-5-7;2*1-5(2,3)4;;;/h1-5H,6H2;2*(H3,1,2,3,4);3*1H2.
What are the key properties of nitrosulfanylmethylbenzene;phosphoric acid;trihydrate?
nitrosulfanylmethylbenzene;phosphoric acid;trihydrate has a molecular weight of 419.24 g/mol, XLogP of -2.22, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitrosulfanylmethylbenzene;phosphoric acid;trihydrate is sourced from PubChem (CID 174965770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).