4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride

C13H17ClO3S — CID 174327508

IUPAC4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCCCCc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C13H17ClO3S/c1-4-5-6-10-7-9(2)11(13(14)15)8-12(10)18(3,16)17/h7-8H,4-6H2,1-3H3
InChIKeyMWTZEGMMZIAAHS-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.12
Rot. Bonds5

About 4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride

4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 174327508) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID174327508
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCCCCc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C13H17ClO3S/c1-4-5-6-10-7-9(2)11(13(14)15)8-12(10)18(3,16)17/h7-8H,4-6H2,1-3H3
InChIKeyMWTZEGMMZIAAHS-UHFFFAOYSA-N
XLogP3.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10801350
4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 54552739
4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride
CID 19688260
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
CID 18937016
4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10588538
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937147
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride
CID 18927185
2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride
CID 18927431
2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride
CID 19688212

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride (CID 174327508) is 4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride is CCCCc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is MWTZEGMMZIAAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-4-5-6-10-7-9(2)11(13(14)15)8-12(10)18(3,16)17/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride?
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 288.80 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 174327508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).