4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride

C16H21ClO5S2 — CID 18927193

IUPAC4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C2CCCCC2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C16H21ClO5S2/c1-3-11-9-15(24(21,22)12-7-5-4-6-8-12)14(23(2,19)20)10-13(11)16(17)18/h9-10,12H,3-8H2,1-2H3
InChIKeyRXHPXXGPPBDQQO-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.14
Rot. Bonds5

About 4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride

4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride (PubChem CID 18927193) has the molecular formula C16H21ClO5S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
PubChem CID18927193
Molecular FormulaC16H21ClO5S2
Molecular Weight392.93 g/mol
Exact Mass392.05
IUPAC Name4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C2CCCCC2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C16H21ClO5S2/c1-3-11-9-15(24(21,22)12-7-5-4-6-8-12)14(23(2,19)20)10-13(11)16(17)18/h9-10,12H,3-8H2,1-2H3
InChIKeyRXHPXXGPPBDQQO-UHFFFAOYSA-N
XLogP3.14
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride (CID 18927193) is 4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride is CCc1cc(S(=O)(=O)C2CCCCC2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is RXHPXXGPPBDQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO5S2/c1-3-11-9-15(24(21,22)12-7-5-4-6-8-12)14(23(2,19)20)10-13(11)16(17)18/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 392.93 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18927193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).