[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid

C23H42NO8PS — CID 67677785

IUPAC[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid
SMILESCCCCCCC(NS(=O)(=O)CCCCCC)C(O)C(OCc1ccccc1)C(O)P(=O)(O)O
InChIInChI=1S/C23H42NO8PS/c1-3-5-7-12-16-20(24-34(30,31)17-13-8-6-4-2)21(25)22(23(26)33(27,28)29)32-18-19-14-10-9-11-15-19/h9-11,14-15,20-26H,3-8,12-13,16-18H2,1-2H3,(H2,27,28,29)
InChIKeyDUAQBUSRPHNWKD-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.27
Rot. Bonds19

About [4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid

[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid (PubChem CID 67677785) has the molecular formula C23H42NO8PS and a molecular weight of 523.63 g/mol. Its IUPAC name is [4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid.

Molecular Properties

Compound Name[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid
PubChem CID67677785
Molecular FormulaC23H42NO8PS
Molecular Weight523.63 g/mol
Exact Mass523.24
IUPAC Name[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid
SMILESCCCCCCC(NS(=O)(=O)CCCCCC)C(O)C(OCc1ccccc1)C(O)P(=O)(O)O
InChIInChI=1S/C23H42NO8PS/c1-3-5-7-12-16-20(24-34(30,31)17-13-8-6-4-2)21(25)22(23(26)33(27,28)29)32-18-19-14-10-9-11-15-19/h9-11,14-15,20-26H,3-8,12-13,16-18H2,1-2H3,(H2,27,28,29)
InChIKeyDUAQBUSRPHNWKD-UHFFFAOYSA-N
XLogP3.27
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium
CID 57044122
N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide
CID 139902688
CID 67677271
CID 67677271
1-phenylmethoxydecan-1-ol
CID 152749890
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
N-(1-hydroxydecan-2-yl)decane-1-sulfonamide;oxido-oxo-(2-phenylmethoxyethoxy)phosphanium
CID 161269109
benzyl 2-hydroxydecanoate
CID 139390218
1-heptoxy-1-phenylmethoxypropan-2-ol
CID 70426834
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
CID 67676733
CID 67676733
N-[(2R)-1-hydroxyhexan-2-yl]decane-1-sulfonamide;oxido-oxo-(2-phenylmethoxyethoxy)phosphanium
CID 163807610
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440

Frequently Asked Questions

What is the IUPAC name of [4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid?
The IUPAC name of [4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid (CID 67677785) is [4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid.
What is the SMILES notation for [4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid?
The canonical SMILES for [4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid is CCCCCCC(NS(=O)(=O)CCCCCC)C(O)C(OCc1ccccc1)C(O)P(=O)(O)O.
What is the InChIKey of [4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid?
The InChIKey is DUAQBUSRPHNWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42NO8PS/c1-3-5-7-12-16-20(24-34(30,31)17-13-8-6-4-2)21(25)22(23(26)33(27,28)29)32-18-19-14-10-9-11-15-19/h9-11,14-15,20-26H,3-8,12-13,16-18H2,1-2H3,(H2,27,28,29).
What are the key properties of [4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid?
[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid has a molecular weight of 523.63 g/mol, XLogP of 3.27, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid is sourced from PubChem (CID 67677785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).