3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride

C11H10ClNO4S — CID 172969244

IUPAC3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride
SMILESCCC#Cc1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H10ClNO4S/c1-3-4-5-9-6-10(18(12,16)17)7-11(8(9)2)13(14)15/h6-7H,3H2,1-2H3
InChIKeyDAAXXBQRDYGNIW-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.59
Rot. Bonds2

About 3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride

3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 172969244) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is 3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID172969244
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride
SMILESCCC#Cc1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H10ClNO4S/c1-3-4-5-9-6-10(18(12,16)17)7-11(8(9)2)13(14)15/h6-7H,3H2,1-2H3
InChIKeyDAAXXBQRDYGNIW-UHFFFAOYSA-N
XLogP2.59
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.59
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

4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride
CID 172969718
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969659
4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
CID 172969464
4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969477
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
CID 131880892
CID 131880892
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755

Frequently Asked Questions

What is the IUPAC name of 3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride (CID 172969244) is 3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride is CCC#Cc1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1C.
What is the InChIKey of 3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is DAAXXBQRDYGNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c1-3-4-5-9-6-10(18(12,16)17)7-11(8(9)2)13(14)15/h6-7H,3H2,1-2H3.
What are the key properties of 3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride?
3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 287.72 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).