4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride

C12H17ClO4S — CID 60925970

IUPAC4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
SMILESCOCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H17ClO4S/c1-9-8-12(18(13,14)15)10(2)7-11(9)17-6-4-5-16-3/h7-8H,4-6H2,1-3H3
InChIKeyKTRPBKQBAGSFAE-UHFFFAOYSA-N
MW292.78 g/mol
LogP2.65
Rot. Bonds6

About 4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride

4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride (PubChem CID 60925970) has the molecular formula C12H17ClO4S and a molecular weight of 292.78 g/mol. Its IUPAC name is 4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
PubChem CID60925970
Molecular FormulaC12H17ClO4S
Molecular Weight292.78 g/mol
Exact Mass292.05
IUPAC Name4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
SMILESCOCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H17ClO4S/c1-9-8-12(18(13,14)15)10(2)7-11(9)17-6-4-5-16-3/h7-8H,4-6H2,1-3H3
InChIKeyKTRPBKQBAGSFAE-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.78
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968
4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 61481541
2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
CID 82910218
4-but-3-ynoxy-2,5-dimethylbenzenesulfonyl chloride
CID 82910392
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonamide
CID 43164561
methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate
CID 99109854

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride (CID 60925970) is 4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride is COCCCOc1cc(C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride?
The InChIKey is KTRPBKQBAGSFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO4S/c1-9-8-12(18(13,14)15)10(2)7-11(9)17-6-4-5-16-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride?
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride has a molecular weight of 292.78 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 60925970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).