ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium

C11H18N2O6PS+ — CID 67101710

IUPACethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium
SMILESCC.CCO[P+](=O)c1cc(NS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O6PS.C2H6/c1-3-17-18(14)9-6-7(10-19(2,15)16)4-5-8(9)11(12)13;1-2/h4-6,10H,3H2,1-2H3;1-2H3/q+1;
InChIKeyZRWWPUBUIOJIKV-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.40
Rot. Bonds6

About ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium

ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium (PubChem CID 67101710) has the molecular formula C11H18N2O6PS+ and a molecular weight of 337.31 g/mol. Its IUPAC name is ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium.

Molecular Properties

Compound Nameethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium
PubChem CID67101710
Molecular FormulaC11H18N2O6PS+
Molecular Weight337.31 g/mol
Exact Mass337.06
IUPAC Nameethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium
SMILESCC.CCO[P+](=O)c1cc(NS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O6PS.C2H6/c1-3-17-18(14)9-6-7(10-19(2,15)16)4-5-8(9)11(12)13;1-2/h4-6,10H,3H2,1-2H3;1-2H3/q+1;
InChIKeyZRWWPUBUIOJIKV-UHFFFAOYSA-N
XLogP2.40
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.40
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-(3-methyl-4-nitrophenyl)ethanesulfonamide
CID 64584965
3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide
CID 161191303
(5-amino-2-nitrophenyl)-butoxy-oxophosphanium
CID 89203200
N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide
CID 60640313
1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875215
N-[3-(2-hydroxy-3-nitrophenyl)phenyl]methanesulfonamide
CID 69009901
N-(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)methanesulfonamide
CID 123560308
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732

Frequently Asked Questions

What is the IUPAC name of ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium?
The IUPAC name of ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium (CID 67101710) is ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium.
What is the SMILES notation for ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium?
The canonical SMILES for ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium is CC.CCO[P+](=O)c1cc(NS(C)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium?
The InChIKey is ZRWWPUBUIOJIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6PS.C2H6/c1-3-17-18(14)9-6-7(10-19(2,15)16)4-5-8(9)11(12)13;1-2/h4-6,10H,3H2,1-2H3;1-2H3/q+1;.
What are the key properties of ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium?
ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium has a molecular weight of 337.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethoxy-[5-(methanesulfonamido)-2-nitrophenyl]-oxophosphanium is sourced from PubChem (CID 67101710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).