[(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid

C19H25FNO6PS — CID 127025166

IUPAC[(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@H](CCCCCF)P(=O)(O)O)cc2)cc1
InChIInChI=1S/C19H25FNO6PS/c1-27-17-10-6-15(7-11-17)16-8-12-18(13-9-16)29(25,26)21-19(28(22,23)24)5-3-2-4-14-20/h6-13,19,21H,2-5,14H2,1H3,(H2,22,23,24)/t19-/m0/s1
InChIKeyCZWJAEJHLBICAX-IBGZPJMESA-N
MW445.45 g/mol
LogP3.67
Rot. Bonds11

About [(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid

[(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid (PubChem CID 127025166) has the molecular formula C19H25FNO6PS and a molecular weight of 445.45 g/mol. Its IUPAC name is [(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid.

Molecular Properties

Compound Name[(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid
PubChem CID127025166
Molecular FormulaC19H25FNO6PS
Molecular Weight445.45 g/mol
Exact Mass445.11
IUPAC Name[(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@H](CCCCCF)P(=O)(O)O)cc2)cc1
InChIInChI=1S/C19H25FNO6PS/c1-27-17-10-6-15(7-11-17)16-8-12-18(13-9-16)29(25,26)21-19(28(22,23)24)5-3-2-4-14-20/h6-13,19,21H,2-5,14H2,1H3,(H2,22,23,24)/t19-/m0/s1
InChIKeyCZWJAEJHLBICAX-IBGZPJMESA-N
XLogP3.67
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.67
H-Bond Donors ≤ 53
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

CID 6852147
CID 6852147
CID 6540261
CID 6540261
CID 44422720
CID 44422720
CID 868666
CID 868666
CID 1293621
CID 1293621
CID 44422723
CID 44422723
CID 44422749
CID 44422749
CID 72984326
CID 72984326
CID 86298625
CID 86298625
CID 127025165
CID 127025165
CID 127027301
CID 127027301
CID 127029509
CID 127029509

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid?
The IUPAC name of [(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid (CID 127025166) is [(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid.
What is the SMILES notation for [(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid?
The canonical SMILES for [(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid is COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CCCCCF)P(=O)(O)O)cc2)cc1.
What is the InChIKey of [(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid?
The InChIKey is CZWJAEJHLBICAX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25FNO6PS/c1-27-17-10-6-15(7-11-17)16-8-12-18(13-9-16)29(25,26)21-19(28(22,23)24)5-3-2-4-14-20/h6-13,19,21H,2-5,14H2,1H3,(H2,22,23,24)/t19-/m0/s1.
What are the key properties of [(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid?
[(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid has a molecular weight of 445.45 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid is sourced from PubChem (CID 127025166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).