[1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate

C10H20F3NO9P2S — CID 173393479

IUPAC[1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate
SMILESNC(CCSc1cccc(C(F)(F)F)c1)(P(=O)(O)O)P(=O)(O)O.O.O.O
InChIInChI=1S/C10H14F3NO6P2S.3H2O/c11-10(12,13)7-2-1-3-8(6-7)23-5-4-9(14,21(15,16)17)22(18,19)20;;;/h1-3,6H,4-5,14H2,(H2,15,16,17)(H2,18,19,20);3*1H2
InChIKeyCVVDTVHMYCLKPM-UHFFFAOYSA-N
MW449.28 g/mol
LogP-0.32
Rot. Bonds6

About [1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate

[1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate (PubChem CID 173393479) has the molecular formula C10H20F3NO9P2S and a molecular weight of 449.28 g/mol. Its IUPAC name is [1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate.

Molecular Properties

Compound Name[1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate
PubChem CID173393479
Molecular FormulaC10H20F3NO9P2S
Molecular Weight449.28 g/mol
Exact Mass449.03
IUPAC Name[1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate
SMILESNC(CCSc1cccc(C(F)(F)F)c1)(P(=O)(O)O)P(=O)(O)O.O.O.O
InChIInChI=1S/C10H14F3NO6P2S.3H2O/c11-10(12,13)7-2-1-3-8(6-7)23-5-4-9(14,21(15,16)17)22(18,19)20;;;/h1-3,6H,4-5,14H2,(H2,15,16,17)(H2,18,19,20);3*1H2
InChIKeyCVVDTVHMYCLKPM-UHFFFAOYSA-N
XLogP-0.32
TPSA235.58 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 5-0.32
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

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CID 2817407
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2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]ethanol
CID 43417001
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66219357
1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
CID 43624662
1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
CID 105343453
2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66225210
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 60987003
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62638705

Frequently Asked Questions

What is the IUPAC name of [1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate?
The IUPAC name of [1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate (CID 173393479) is [1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate.
What is the SMILES notation for [1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate?
The canonical SMILES for [1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate is NC(CCSc1cccc(C(F)(F)F)c1)(P(=O)(O)O)P(=O)(O)O.O.O.O.
What is the InChIKey of [1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate?
The InChIKey is CVVDTVHMYCLKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO6P2S.3H2O/c11-10(12,13)7-2-1-3-8(6-7)23-5-4-9(14,21(15,16)17)22(18,19)20;;;/h1-3,6H,4-5,14H2,(H2,15,16,17)(H2,18,19,20);3*1H2.
What are the key properties of [1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate?
[1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate has a molecular weight of 449.28 g/mol, XLogP of -0.32, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-phosphono-3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]phosphonic acid;trihydrate is sourced from PubChem (CID 173393479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).