2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride

C10H11ClO4S2 — CID 18927431

IUPAC2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(S(C)=O)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C10H11ClO4S2/c1-6-4-8(16(2)13)9(17(3,14)15)5-7(6)10(11)12/h4-5H,1-3H3
InChIKeyQVDRDNNSPJEVBB-UHFFFAOYSA-N
MW294.78 g/mol
LogP1.51
Rot. Bonds3

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

2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride (PubChem CID 18927431) has the molecular formula C10H11ClO4S2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride
PubChem CID18927431
Molecular FormulaC10H11ClO4S2
Molecular Weight294.78 g/mol
Exact Mass293.98
IUPAC Name2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(S(C)=O)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C10H11ClO4S2/c1-6-4-8(16(2)13)9(17(3,14)15)5-7(6)10(11)12/h4-5H,1-3H3
InChIKeyQVDRDNNSPJEVBB-UHFFFAOYSA-N
XLogP1.51
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 51.51
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 2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride (CID 18927431) is 2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride is Cc1cc(S(C)=O)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is QVDRDNNSPJEVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S2/c1-6-4-8(16(2)13)9(17(3,14)15)5-7(6)10(11)12/h4-5H,1-3H3.
What are the key properties of 2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride?
2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 294.78 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18927431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).