[(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid

C13H23NO6P2S — CID 15230159

IUPAC[(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(NCCCCCCSc1ccccc1)P(=O)(O)O
InChIInChI=1S/C13H23NO6P2S/c15-21(16,17)13(22(18,19)20)14-10-6-1-2-7-11-23-12-8-4-3-5-9-12/h3-5,8-9,13-14H,1-2,6-7,10-11H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyYNPPMECFYJTOGU-UHFFFAOYSA-N
MW383.34 g/mol
LogP2.57
Rot. Bonds11

About [(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid

[(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid (PubChem CID 15230159) has the molecular formula C13H23NO6P2S and a molecular weight of 383.34 g/mol. Its IUPAC name is [(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid
PubChem CID15230159
Molecular FormulaC13H23NO6P2S
Molecular Weight383.34 g/mol
Exact Mass383.07
IUPAC Name[(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(NCCCCCCSc1ccccc1)P(=O)(O)O
InChIInChI=1S/C13H23NO6P2S/c15-21(16,17)13(22(18,19)20)14-10-6-1-2-7-11-23-12-8-4-3-5-9-12/h3-5,8-9,13-14H,1-2,6-7,10-11H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyYNPPMECFYJTOGU-UHFFFAOYSA-N
XLogP2.57
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylsulfanylbutyl)-3-propylurea
CID 141077267
3-phenylsulfanylpropyl(propyl)phosphinic acid
CID 175285888
trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium
CID 57022310
11-phenylsulfanylundecanoic acid
CID 4109674
N-(3-phenylsulfanylpropyl)hydroxylamine
CID 90764549
[phenyl-(tridecylamino)methyl]phosphonic acid
CID 134917630
[(S)-(decylamino)-phenylmethyl]phosphonic acid
CID 98130579
N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine
CID 57166923
5-phenylsulfanylpentan-1-amine
CID 15227684
[[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid
CID 139621159
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
nickel;octylsulfanylbenzene
CID 157277722

Frequently Asked Questions

What is the IUPAC name of [(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid (CID 15230159) is [(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid is O=P(O)(O)C(NCCCCCCSc1ccccc1)P(=O)(O)O.
What is the InChIKey of [(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid?
The InChIKey is YNPPMECFYJTOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6P2S/c15-21(16,17)13(22(18,19)20)14-10-6-1-2-7-11-23-12-8-4-3-5-9-12/h3-5,8-9,13-14H,1-2,6-7,10-11H2,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid?
[(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid has a molecular weight of 383.34 g/mol, XLogP of 2.57, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 15230159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).