4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride

C10H9ClN2O5S — CID 82910295

IUPAC4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1cc(OC(C)C#N)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C10H9ClN2O5S/c1-6-3-9(18-7(2)5-12)8(13(14)15)4-10(6)19(11,16)17/h3-4,7H,1-2H3
InChIKeyBNLMCKLWZVOKTD-UHFFFAOYSA-N
MW304.71 g/mol
LogP2.12
Rot. Bonds4

About 4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride

4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 82910295) has the molecular formula C10H9ClN2O5S and a molecular weight of 304.71 g/mol. Its IUPAC name is 4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID82910295
Molecular FormulaC10H9ClN2O5S
Molecular Weight304.71 g/mol
Exact Mass303.99
IUPAC Name4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1cc(OC(C)C#N)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C10H9ClN2O5S/c1-6-3-9(18-7(2)5-12)8(13(14)15)4-10(6)19(11,16)17/h3-4,7H,1-2H3
InChIKeyBNLMCKLWZVOKTD-UHFFFAOYSA-N
XLogP2.12
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 52.12
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910542
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82912550
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 43457147
4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 131393794
4-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969697
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride (CID 82910295) is 4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride is Cc1cc(OC(C)C#N)c([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is BNLMCKLWZVOKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O5S/c1-6-3-9(18-7(2)5-12)8(13(14)15)4-10(6)19(11,16)17/h3-4,7H,1-2H3.
What are the key properties of 4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 304.71 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82910295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).