amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate

C20H24ClF3NO5PS — CID 67287985

IUPACamino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate
SMILESCCCC(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)COP(=O)(O)ON
InChIInChI=1S/C20H24ClF3NO5PS/c1-2-3-13(12-29-31(27,28)30-25)4-5-14-6-8-16(11-17(14)21)32-19-10-15(20(22,23)24)7-9-18(19)26/h6-11,13,26H,2-5,12,25H2,1H3,(H,27,28)
InChIKeyQQNGXJNUCUKMGW-UHFFFAOYSA-N
MW513.90 g/mol
LogP6.57
Rot. Bonds11

About amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate

amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate (PubChem CID 67287985) has the molecular formula C20H24ClF3NO5PS and a molecular weight of 513.90 g/mol. Its IUPAC name is amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate.

Molecular Properties

Compound Nameamino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate
PubChem CID67287985
Molecular FormulaC20H24ClF3NO5PS
Molecular Weight513.90 g/mol
Exact Mass513.08
IUPAC Nameamino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate
SMILESCCCC(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)COP(=O)(O)ON
InChIInChI=1S/C20H24ClF3NO5PS/c1-2-3-13(12-29-31(27,28)30-25)4-5-14-6-8-16(11-17(14)21)32-19-10-15(20(22,23)24)7-9-18(19)26/h6-11,13,26H,2-5,12,25H2,1H3,(H,27,28)
InChIKeyQQNGXJNUCUKMGW-UHFFFAOYSA-N
XLogP6.57
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate?
The IUPAC name of amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate (CID 67287985) is amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate.
What is the SMILES notation for amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate?
The canonical SMILES for amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate is CCCC(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)COP(=O)(O)ON.
What is the InChIKey of amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate?
The InChIKey is QQNGXJNUCUKMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3NO5PS/c1-2-3-13(12-29-31(27,28)30-25)4-5-14-6-8-16(11-17(14)21)32-19-10-15(20(22,23)24)7-9-18(19)26/h6-11,13,26H,2-5,12,25H2,1H3,(H,27,28).
What are the key properties of amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate?
amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate has a molecular weight of 513.90 g/mol, XLogP of 6.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl hydrogen phosphate is sourced from PubChem (CID 67287985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).