N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid

C14H19NO7P2S — CID 175199651

IUPACN-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid
SMILESO=P(O)(O)O.OP(O)(=S)OCCN(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H16NO3PS.H3O4P/c16-19(17,20)18-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10H,11-12H2,(H2,16,17,20);(H3,1,2,3,4)
InChIKeyPQAXWNNPDOZWSD-UHFFFAOYSA-N
MW407.32 g/mol
LogP2.12
Rot. Bonds6

About N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid

N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid (PubChem CID 175199651) has the molecular formula C14H19NO7P2S and a molecular weight of 407.32 g/mol. Its IUPAC name is N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid.

Molecular Properties

Compound NameN-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid
PubChem CID175199651
Molecular FormulaC14H19NO7P2S
Molecular Weight407.32 g/mol
Exact Mass407.04
IUPAC NameN-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid
SMILESO=P(O)(O)O.OP(O)(=S)OCCN(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H16NO3PS.H3O4P/c16-19(17,20)18-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10H,11-12H2,(H2,16,17,20);(H3,1,2,3,4)
InChIKeyPQAXWNNPDOZWSD-UHFFFAOYSA-N
XLogP2.12
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dihydroxy-(3-phenylpropoxy)-sulfanylidene-λ5-phosphane
CID 150954561
N,N-diphenylhydroxylamine;phosphoric acid
CID 175346911
4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane
CID 54339531
benzylbenzene;phosphoric acid
CID 161249494
4-(N-phenylanilino)butyl acetate
CID 2782353
4-[N-[2-(N-(4-hydroxyphenyl)anilino)ethyl]anilino]phenol
CID 58759192
dihydroxy-prop-2-enoxy-sulfanylidene-λ5-phosphane;phenol
CID 87149561
N-(2-diethylalumanyloxyethyl)-N-phenylaniline
CID 139756118
N,N-diethyl-3-(N-phenylanilino)propanamide
CID 3040700
N-(iodomethyl)-N-phenylaniline
CID 59863595
4-[4-[2-(N-phenylanilino)ethoxy]phenyl]butanoic acid
CID 25109446
[4-(N-propylanilino)phenyl] prop-2-enoate
CID 145430713

Frequently Asked Questions

What is the IUPAC name of N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid?
The IUPAC name of N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid (CID 175199651) is N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid.
What is the SMILES notation for N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid?
The canonical SMILES for N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid is O=P(O)(O)O.OP(O)(=S)OCCN(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid?
The InChIKey is PQAXWNNPDOZWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO3PS.H3O4P/c16-19(17,20)18-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10H,11-12H2,(H2,16,17,20);(H3,1,2,3,4).
What are the key properties of N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid?
N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid has a molecular weight of 407.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dihydroxyphosphinothioyloxyethyl)-N-phenylaniline;phosphoric acid is sourced from PubChem (CID 175199651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).