sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene

C33H42FN4NaO14S4 — CID 159119652

IUPACsodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene
SMILESC.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(S(C)(=O)=O)ccc1N.COc1cc(S(C)(=O)=O)ccc1[N+](=O)[O-].COc1cc(SC)ccc1[N+](=O)[O-].C[S-].[Na+]
InChIInChI=1S/C8H9NO5S.C8H11NO3S.C8H9NO3S.C7H6FNO3.CH4S.CH4.Na/c1-14-8-5-6(15(2,12)13)3-4-7(8)9(10)11;1-12-8-5-6(13(2,10)11)3-4-7(8)9;1-12-8-5-6(13-2)3-4-7(8)9(10)11;1-12-7-4-5(8)2-3-6(7)9(10)11;1-2;;/h3-5H,1-2H3;3-5H,9H2,1-2H3;3-5H,1-2H3;2-4H,1H3;2H,1H3;1H4;/q;;;;;;+1/p-1
InChIKeyKFNJLOJVQSLBOV-UHFFFAOYSA-M
MW888.97 g/mol
LogP3.56
Rot. Bonds10

About sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene

sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene (PubChem CID 159119652) has the molecular formula C33H42FN4NaO14S4 and a molecular weight of 888.97 g/mol. Its IUPAC name is sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene.

Molecular Properties

Compound Namesodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene
PubChem CID159119652
Molecular FormulaC33H42FN4NaO14S4
Molecular Weight888.97 g/mol
Exact Mass888.15
IUPAC Namesodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene
SMILESC.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(S(C)(=O)=O)ccc1N.COc1cc(S(C)(=O)=O)ccc1[N+](=O)[O-].COc1cc(SC)ccc1[N+](=O)[O-].C[S-].[Na+]
InChIInChI=1S/C8H9NO5S.C8H11NO3S.C8H9NO3S.C7H6FNO3.CH4S.CH4.Na/c1-14-8-5-6(15(2,12)13)3-4-7(8)9(10)11;1-12-8-5-6(13(2,10)11)3-4-7(8)9;1-12-8-5-6(13-2)3-4-7(8)9(10)11;1-12-7-4-5(8)2-3-6(7)9(10)11;1-2;;/h3-5H,1-2H3;3-5H,9H2,1-2H3;3-5H,1-2H3;2-4H,1H3;2H,1H3;1H4;/q;;;;;;+1/p-1
InChIKeyKFNJLOJVQSLBOV-UHFFFAOYSA-M
XLogP3.56
TPSA260.64 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.97
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene?
The IUPAC name of sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene (CID 159119652) is sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene.
What is the SMILES notation for sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene?
The canonical SMILES for sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene is C.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(S(C)(=O)=O)ccc1N.COc1cc(S(C)(=O)=O)ccc1[N+](=O)[O-].COc1cc(SC)ccc1[N+](=O)[O-].C[S-].[Na+].
What is the InChIKey of sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene?
The InChIKey is KFNJLOJVQSLBOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO5S.C8H11NO3S.C8H9NO3S.C7H6FNO3.CH4S.CH4.Na/c1-14-8-5-6(15(2,12)13)3-4-7(8)9(10)11;1-12-8-5-6(13(2,10)11)3-4-7(8)9;1-12-8-5-6(13-2)3-4-7(8)9(10)11;1-12-7-4-5(8)2-3-6(7)9(10)11;1-2;;/h3-5H,1-2H3;3-5H,9H2,1-2H3;3-5H,1-2H3;2-4H,1H3;2H,1H3;1H4;/q;;;;;;+1/p-1.
What are the key properties of sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene?
sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene has a molecular weight of 888.97 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene is sourced from PubChem (CID 159119652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).