4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride

C14H19ClO4S2 — CID 18927085

IUPAC4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)C(C)(C)C)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C14H19ClO4S2/c1-6-9-7-11(20(17)14(2,3)4)12(21(5,18)19)8-10(9)13(15)16/h7-8H,6H2,1-5H3
InChIKeyOTZYPFJWGHIHEC-UHFFFAOYSA-N
MW350.89 g/mol
LogP2.94
Rot. Bonds4

About 4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride

4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride (PubChem CID 18927085) has the molecular formula C14H19ClO4S2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
PubChem CID18927085
Molecular FormulaC14H19ClO4S2
Molecular Weight350.89 g/mol
Exact Mass350.04
IUPAC Name4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)C(C)(C)C)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C14H19ClO4S2/c1-6-9-7-11(20(17)14(2,3)4)12(21(5,18)19)8-10(9)13(15)16/h7-8H,6H2,1-5H3
InChIKeyOTZYPFJWGHIHEC-UHFFFAOYSA-N
XLogP2.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride (CID 18927085) is 4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride is CCc1cc(S(=O)C(C)(C)C)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is OTZYPFJWGHIHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S2/c1-6-9-7-11(20(17)14(2,3)4)12(21(5,18)19)8-10(9)13(15)16/h7-8H,6H2,1-5H3.
What are the key properties of 4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 350.89 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18927085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).