4-heptoxy-2,5-dimethylbenzenesulfonyl chloride

C15H23ClO3S — CID 43247011

IUPAC4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
SMILESCCCCCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C15H23ClO3S/c1-4-5-6-7-8-9-19-14-10-13(3)15(11-12(14)2)20(16,17)18/h10-11H,4-9H2,1-3H3
InChIKeyJGAAZTLBCCTTFH-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.58
Rot. Bonds8

About 4-heptoxy-2,5-dimethylbenzenesulfonyl chloride

4-heptoxy-2,5-dimethylbenzenesulfonyl chloride (PubChem CID 43247011) has the molecular formula C15H23ClO3S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-heptoxy-2,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
PubChem CID43247011
Molecular FormulaC15H23ClO3S
Molecular Weight318.87 g/mol
Exact Mass318.11
IUPAC Name4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
SMILESCCCCCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C15H23ClO3S/c1-4-5-6-7-8-9-19-14-10-13(3)15(11-12(14)2)20(16,17)18/h10-11H,4-9H2,1-3H3
InChIKeyJGAAZTLBCCTTFH-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 61481541
2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
CID 82910218
4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004742
4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 78974790
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride
CID 82910392

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-2,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-heptoxy-2,5-dimethylbenzenesulfonyl chloride (CID 43247011) is 4-heptoxy-2,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-heptoxy-2,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-heptoxy-2,5-dimethylbenzenesulfonyl chloride is CCCCCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-heptoxy-2,5-dimethylbenzenesulfonyl chloride?
The InChIKey is JGAAZTLBCCTTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO3S/c1-4-5-6-7-8-9-19-14-10-13(3)15(11-12(14)2)20(16,17)18/h10-11H,4-9H2,1-3H3.
What are the key properties of 4-heptoxy-2,5-dimethylbenzenesulfonyl chloride?
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride has a molecular weight of 318.87 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-2,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 43247011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).