1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene

C11H14ClNO6S — CID 61057806

IUPAC1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene
SMILESCOc1cc(CCl)c([N+](=O)[O-])cc1OCCS(C)(=O)=O
InChIInChI=1S/C11H14ClNO6S/c1-18-10-5-8(7-12)9(13(14)15)6-11(10)19-3-4-20(2,16)17/h5-6H,3-4,7H2,1-2H3
InChIKeyXDNHCAXKAOAQBH-UHFFFAOYSA-N
MW323.75 g/mol
LogP1.77
Rot. Bonds7

About 1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene

1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene (PubChem CID 61057806) has the molecular formula C11H14ClNO6S and a molecular weight of 323.75 g/mol. Its IUPAC name is 1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene
PubChem CID61057806
Molecular FormulaC11H14ClNO6S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene
SMILESCOc1cc(CCl)c([N+](=O)[O-])cc1OCCS(C)(=O)=O
InChIInChI=1S/C11H14ClNO6S/c1-18-10-5-8(7-12)9(13(14)15)6-11(10)19-3-4-20(2,16)17/h5-6H,3-4,7H2,1-2H3
InChIKeyXDNHCAXKAOAQBH-UHFFFAOYSA-N
XLogP1.77
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
1-(chloromethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705225
2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate
CID 18789880
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline
CID 142317770
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene?
The IUPAC name of 1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene (CID 61057806) is 1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene.
What is the SMILES notation for 1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene?
The canonical SMILES for 1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene is COc1cc(CCl)c([N+](=O)[O-])cc1OCCS(C)(=O)=O.
What is the InChIKey of 1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene?
The InChIKey is XDNHCAXKAOAQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO6S/c1-18-10-5-8(7-12)9(13(14)15)6-11(10)19-3-4-20(2,16)17/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene?
1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene has a molecular weight of 323.75 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene is sourced from PubChem (CID 61057806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).