4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride

C12H10ClNO4S — CID 172969718

IUPAC4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride
SMILESC/C=C/C#Cc1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1C
InChIInChI=1S/C12H10ClNO4S/c1-3-4-5-6-10-7-11(19(13,17)18)8-12(9(10)2)14(15)16/h3-4,7-8H,1-2H3/b4-3+
InChIKeyNWVRVHFMBVFKII-ONEGZZNKSA-N
MW299.74 g/mol
LogP2.76
Rot. Bonds2

About 4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride

4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride (PubChem CID 172969718) has the molecular formula C12H10ClNO4S and a molecular weight of 299.74 g/mol. Its IUPAC name is 4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride
PubChem CID172969718
Molecular FormulaC12H10ClNO4S
Molecular Weight299.74 g/mol
Exact Mass299.00
IUPAC Name4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride
SMILESC/C=C/C#Cc1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1C
InChIInChI=1S/C12H10ClNO4S/c1-3-4-5-6-10-7-11(19(13,17)18)8-12(9(10)2)14(15)16/h3-4,7-8H,1-2H3/b4-3+
InChIKeyNWVRVHFMBVFKII-ONEGZZNKSA-N
XLogP2.76
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969244
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969659
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969468
CID 131880892
CID 131880892
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 172969413
3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
CID 131488589

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride?
The IUPAC name of 4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride (CID 172969718) is 4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride?
The canonical SMILES for 4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride is C/C=C/C#Cc1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1C.
What is the InChIKey of 4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride?
The InChIKey is NWVRVHFMBVFKII-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H10ClNO4S/c1-3-4-5-6-10-7-11(19(13,17)18)8-12(9(10)2)14(15)16/h3-4,7-8H,1-2H3/b4-3+.
What are the key properties of 4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride?
4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride has a molecular weight of 299.74 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride is sourced from PubChem (CID 172969718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).