2,5-dimethyl-4-pentoxybenzenesulfonyl chloride

C13H19ClO3S — CID 43134383

IUPAC2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
SMILESCCCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H19ClO3S/c1-4-5-6-7-17-12-8-11(3)13(9-10(12)2)18(14,15)16/h8-9H,4-7H2,1-3H3
InChIKeyGYYXJXWQCBTMIB-UHFFFAOYSA-N
MW290.81 g/mol
LogP3.80
Rot. Bonds6

About 2,5-dimethyl-4-pentoxybenzenesulfonyl chloride

2,5-dimethyl-4-pentoxybenzenesulfonyl chloride (PubChem CID 43134383) has the molecular formula C13H19ClO3S and a molecular weight of 290.81 g/mol. Its IUPAC name is 2,5-dimethyl-4-pentoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
PubChem CID43134383
Molecular FormulaC13H19ClO3S
Molecular Weight290.81 g/mol
Exact Mass290.07
IUPAC Name2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
SMILESCCCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H19ClO3S/c1-4-5-6-7-17-12-8-11(3)13(9-10(12)2)18(14,15)16/h8-9H,4-7H2,1-3H3
InChIKeyGYYXJXWQCBTMIB-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 53.80
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-octoxybenzenesulfonyl chloride
CID 43134384
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
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
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride
CID 82910392
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-pentoxybenzenesulfonyl chloride?
The IUPAC name of 2,5-dimethyl-4-pentoxybenzenesulfonyl chloride (CID 43134383) is 2,5-dimethyl-4-pentoxybenzenesulfonyl chloride.
What is the SMILES notation for 2,5-dimethyl-4-pentoxybenzenesulfonyl chloride?
The canonical SMILES for 2,5-dimethyl-4-pentoxybenzenesulfonyl chloride is CCCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 2,5-dimethyl-4-pentoxybenzenesulfonyl chloride?
The InChIKey is GYYXJXWQCBTMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3S/c1-4-5-6-7-17-12-8-11(3)13(9-10(12)2)18(14,15)16/h8-9H,4-7H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-pentoxybenzenesulfonyl chloride?
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride has a molecular weight of 290.81 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-pentoxybenzenesulfonyl chloride is sourced from PubChem (CID 43134383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).