[(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate

C27H32NO9PS — CID 11071944

IUPAC[(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate
SMILESCCCCC[C@H](O)[C@@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H32NO9PS/c1-2-3-6-15-26(29)27(37-39(33,34)25-18-16-24(17-19-25)28(30)31)38(32,35-20-22-11-7-4-8-12-22)36-21-23-13-9-5-10-14-23/h4-5,7-14,16-19,26-27,29H,2-3,6,15,20-21H2,1H3/t26-,27-/m0/s1
InChIKeyKKLGZTOSWOGCOF-SVBPBHIXSA-N
MW577.59 g/mol
LogP6.19
Rot. Bonds16

About [(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate

[(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate (PubChem CID 11071944) has the molecular formula C27H32NO9PS and a molecular weight of 577.59 g/mol. Its IUPAC name is [(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate
PubChem CID11071944
Molecular FormulaC27H32NO9PS
Molecular Weight577.59 g/mol
Exact Mass577.15
IUPAC Name[(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate
SMILESCCCCC[C@H](O)[C@@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H32NO9PS/c1-2-3-6-15-26(29)27(37-39(33,34)25-18-16-24(17-19-25)28(30)31)38(32,35-20-22-11-7-4-8-12-22)36-21-23-13-9-5-10-14-23/h4-5,7-14,16-19,26-27,29H,2-3,6,15,20-21H2,1H3/t26-,27-/m0/s1
InChIKeyKKLGZTOSWOGCOF-SVBPBHIXSA-N
XLogP6.19
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid
CID 170034710
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate
CID 138560276
decan-5-yl benzenesulfonate
CID 174435902
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
methoxymethane;nitrobenzene;pentane-1-sulfonic acid
CID 174527051
3-benzyl-1-nitrononan-2-ol
CID 141435156
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate?
The IUPAC name of [(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate (CID 11071944) is [(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate is CCCCC[C@H](O)[C@@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)P(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate?
The InChIKey is KKLGZTOSWOGCOF-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H32NO9PS/c1-2-3-6-15-26(29)27(37-39(33,34)25-18-16-24(17-19-25)28(30)31)38(32,35-20-22-11-7-4-8-12-22)36-21-23-13-9-5-10-14-23/h4-5,7-14,16-19,26-27,29H,2-3,6,15,20-21H2,1H3/t26-,27-/m0/s1.
What are the key properties of [(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate?
[(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate has a molecular weight of 577.59 g/mol, XLogP of 6.19, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 11071944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).