3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride

C14H17ClO3S — CID 125469505

IUPAC3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride
SMILESCc1c(C(=O)Cl)ccc(C(C)C)c1S(=O)(=O)C1CC1
InChIInChI=1S/C14H17ClO3S/c1-8(2)11-6-7-12(14(15)16)9(3)13(11)19(17,18)10-4-5-10/h6-8,10H,4-5H2,1-3H3
InChIKeyZQPCGQSBUWFWLZ-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.43
Rot. Bonds4

About 3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride

3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride (PubChem CID 125469505) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride.

Molecular Properties

Compound Name3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride
PubChem CID125469505
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride
SMILESCc1c(C(=O)Cl)ccc(C(C)C)c1S(=O)(=O)C1CC1
InChIInChI=1S/C14H17ClO3S/c1-8(2)11-6-7-12(14(15)16)9(3)13(11)19(17,18)10-4-5-10/h6-8,10H,4-5H2,1-3H3
InChIKeyZQPCGQSBUWFWLZ-UHFFFAOYSA-N
XLogP3.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.43
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

2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid
CID 125468442
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride
CID 125469440
2-propan-2-ylbenzene-1,4-dicarbonyl chloride
CID 139767671
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 160696895
3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride
CID 125469253
2,3-dimethyl-4-propan-2-ylbenzamide
CID 154461721
4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927108
4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride
CID 125469252
piperazin-1-yl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcyclohexyl]methanone
CID 130387628
2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride
CID 125469373
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158197490

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride?
The IUPAC name of 3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride (CID 125469505) is 3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride.
What is the SMILES notation for 3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride?
The canonical SMILES for 3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride is Cc1c(C(=O)Cl)ccc(C(C)C)c1S(=O)(=O)C1CC1.
What is the InChIKey of 3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride?
The InChIKey is ZQPCGQSBUWFWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c1-8(2)11-6-7-12(14(15)16)9(3)13(11)19(17,18)10-4-5-10/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride?
3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride has a molecular weight of 300.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride is sourced from PubChem (CID 125469505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).