(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol

C13H20NO6P — CID 2313843

IUPAC(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol
SMILESCC(C)OP(=O)(OC(C)C)[C@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H20NO6P/c1-9(2)19-21(18,20-10(3)4)13(15)11-6-5-7-12(8-11)14(16)17/h5-10,13,15H,1-4H3/t13-/m0/s1
InChIKeyKMBWACMXGIVAMT-ZDUSSCGKSA-N
MW317.28 g/mol
LogP3.63
Rot. Bonds7

About (S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol

(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol (PubChem CID 2313843) has the molecular formula C13H20NO6P and a molecular weight of 317.28 g/mol. Its IUPAC name is (S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol.

Molecular Properties

Compound Name(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol
PubChem CID2313843
Molecular FormulaC13H20NO6P
Molecular Weight317.28 g/mol
Exact Mass317.10
IUPAC Name(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol
SMILESCC(C)OP(=O)(OC(C)C)[C@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H20NO6P/c1-9(2)19-21(18,20-10(3)4)13(15)11-6-5-7-12(8-11)14(16)17/h5-10,13,15H,1-4H3/t13-/m0/s1
InChIKeyKMBWACMXGIVAMT-ZDUSSCGKSA-N
XLogP3.63
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2878486
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
(R)-(3,4-dimethylphenyl)-(3-nitrophenyl)methanol
CID 100803950
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
CID 21210975

Frequently Asked Questions

What is the IUPAC name of (S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol?
The IUPAC name of (S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol (CID 2313843) is (S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol.
What is the SMILES notation for (S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol?
The canonical SMILES for (S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol is CC(C)OP(=O)(OC(C)C)[C@H](O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol?
The InChIKey is KMBWACMXGIVAMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20NO6P/c1-9(2)19-21(18,20-10(3)4)13(15)11-6-5-7-12(8-11)14(16)17/h5-10,13,15H,1-4H3/t13-/m0/s1.
What are the key properties of (S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol?
(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol has a molecular weight of 317.28 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol is sourced from PubChem (CID 2313843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).