3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride

C12H12ClNO5S — CID 104805812

IUPAC3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
SMILESCC#CCCOc1c(C)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C12H12ClNO5S/c1-3-4-5-6-19-12-9(2)7-10(14(15)16)8-11(12)20(13,17)18/h7-8H,5-6H2,1-2H3
InChIKeyAGXBMRNRBZZYFV-UHFFFAOYSA-N
MW317.75 g/mol
LogP2.62
Rot. Bonds5

About 3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride

3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride (PubChem CID 104805812) has the molecular formula C12H12ClNO5S and a molecular weight of 317.75 g/mol. Its IUPAC name is 3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
PubChem CID104805812
Molecular FormulaC12H12ClNO5S
Molecular Weight317.75 g/mol
Exact Mass317.01
IUPAC Name3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
SMILESCC#CCCOc1c(C)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C12H12ClNO5S/c1-3-4-5-6-19-12-9(2)7-10(14(15)16)8-11(12)20(13,17)18/h7-8H,5-6H2,1-2H3
InChIKeyAGXBMRNRBZZYFV-UHFFFAOYSA-N
XLogP2.62
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805777
2-(4-methoxybutoxy)-3-methyl-5-nitrobenzenesulfonyl chloride
CID 104647318
3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 113369538
3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
CID 81106047
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
CID 43247093
2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide
CID 113369576
3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
CID 106439097
2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82927294

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride?
The IUPAC name of 3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride (CID 104805812) is 3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride?
The canonical SMILES for 3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride is CC#CCCOc1c(C)cc([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride?
The InChIKey is AGXBMRNRBZZYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5S/c1-3-4-5-6-19-12-9(2)7-10(14(15)16)8-11(12)20(13,17)18/h7-8H,5-6H2,1-2H3.
What are the key properties of 3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride?
3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride has a molecular weight of 317.75 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride is sourced from PubChem (CID 104805812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).