2,5-dimethyl-4-octoxybenzenesulfonyl chloride

C16H25ClO3S — CID 43134384

IUPAC2,5-dimethyl-4-octoxybenzenesulfonyl chloride
SMILESCCCCCCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C16H25ClO3S/c1-4-5-6-7-8-9-10-20-15-11-14(3)16(12-13(15)2)21(17,18)19/h11-12H,4-10H2,1-3H3
InChIKeyLSJWVTACPGZXLQ-UHFFFAOYSA-N
MW332.89 g/mol
LogP4.97
Rot. Bonds9

About 2,5-dimethyl-4-octoxybenzenesulfonyl chloride

2,5-dimethyl-4-octoxybenzenesulfonyl chloride (PubChem CID 43134384) has the molecular formula C16H25ClO3S and a molecular weight of 332.89 g/mol. Its IUPAC name is 2,5-dimethyl-4-octoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2,5-dimethyl-4-octoxybenzenesulfonyl chloride
PubChem CID43134384
Molecular FormulaC16H25ClO3S
Molecular Weight332.89 g/mol
Exact Mass332.12
IUPAC Name2,5-dimethyl-4-octoxybenzenesulfonyl chloride
SMILESCCCCCCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C16H25ClO3S/c1-4-5-6-7-8-9-10-20-15-11-14(3)16(12-13(15)2)21(17,18)19/h11-12H,4-10H2,1-3H3
InChIKeyLSJWVTACPGZXLQ-UHFFFAOYSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.89
LogP ≤ 54.97
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

4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
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 2,5-dimethyl-4-octoxybenzenesulfonyl chloride?
The IUPAC name of 2,5-dimethyl-4-octoxybenzenesulfonyl chloride (CID 43134384) is 2,5-dimethyl-4-octoxybenzenesulfonyl chloride.
What is the SMILES notation for 2,5-dimethyl-4-octoxybenzenesulfonyl chloride?
The canonical SMILES for 2,5-dimethyl-4-octoxybenzenesulfonyl chloride is CCCCCCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 2,5-dimethyl-4-octoxybenzenesulfonyl chloride?
The InChIKey is LSJWVTACPGZXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3S/c1-4-5-6-7-8-9-10-20-15-11-14(3)16(12-13(15)2)21(17,18)19/h11-12H,4-10H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-octoxybenzenesulfonyl chloride?
2,5-dimethyl-4-octoxybenzenesulfonyl chloride has a molecular weight of 332.89 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-octoxybenzenesulfonyl chloride is sourced from PubChem (CID 43134384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).