2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride

C12H14ClNO6S — CID 82913449

IUPAC2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride
SMILESC=C(CC)COc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1OC
InChIInChI=1S/C12H14ClNO6S/c1-4-8(2)7-20-10-5-9(14(15)16)6-11(12(10)19-3)21(13,17)18/h5-6H,2,4,7H2,1,3H3
InChIKeyNRJUCIDHZIYDIV-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.88
Rot. Bonds7

About 2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride

2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride (PubChem CID 82913449) has the molecular formula C12H14ClNO6S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride
PubChem CID82913449
Molecular FormulaC12H14ClNO6S
Molecular Weight335.77 g/mol
Exact Mass335.02
IUPAC Name2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride
SMILESC=C(CC)COc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1OC
InChIInChI=1S/C12H14ClNO6S/c1-4-8(2)7-20-10-5-9(14(15)16)6-11(12(10)19-3)21(13,17)18/h5-6H,2,4,7H2,1,3H3
InChIKeyNRJUCIDHZIYDIV-UHFFFAOYSA-N
XLogP2.88
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
CID 43247093
2-(2-methoxy-5-nitro-3-sulfamoylphenoxy)acetamide
CID 82914684
3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 82913452
3-fluoro-2-(2-methylidenebutoxy)-5-nitrobenzenesulfonamide
CID 82915285
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82913620
[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
CID 66046616
3-(2-fluoroethoxy)-2-methoxy-5-nitrobenzenesulfonamide
CID 80695759
3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide
CID 82915272
2,3-dichloro-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82910055
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride (CID 82913449) is 2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride is C=C(CC)COc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1OC.
What is the InChIKey of 2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride?
The InChIKey is NRJUCIDHZIYDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6S/c1-4-8(2)7-20-10-5-9(14(15)16)6-11(12(10)19-3)21(13,17)18/h5-6H,2,4,7H2,1,3H3.
What are the key properties of 2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride?
2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride has a molecular weight of 335.77 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82913449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).