4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride

C17H23ClO5S2 — CID 18927108

IUPAC4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C2CCCCCC2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C17H23ClO5S2/c1-3-12-10-16(15(24(2,20)21)11-14(12)17(18)19)25(22,23)13-8-6-4-5-7-9-13/h10-11,13H,3-9H2,1-2H3
InChIKeyBVZRJXDSEJCCGT-UHFFFAOYSA-N
MW406.95 g/mol
LogP3.53
Rot. Bonds5

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

4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride (PubChem CID 18927108) has the molecular formula C17H23ClO5S2 and a molecular weight of 406.95 g/mol. Its IUPAC name is 4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
PubChem CID18927108
Molecular FormulaC17H23ClO5S2
Molecular Weight406.95 g/mol
Exact Mass406.07
IUPAC Name4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C2CCCCCC2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C17H23ClO5S2/c1-3-12-10-16(15(24(2,20)21)11-14(12)17(18)19)25(22,23)13-8-6-4-5-7-9-13/h10-11,13H,3-9H2,1-2H3
InChIKeyBVZRJXDSEJCCGT-UHFFFAOYSA-N
XLogP3.53
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 53.53
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-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride (CID 18927108) is 4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride is CCc1cc(S(=O)(=O)C2CCCCCC2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is BVZRJXDSEJCCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO5S2/c1-3-12-10-16(15(24(2,20)21)11-14(12)17(18)19)25(22,23)13-8-6-4-5-7-9-13/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 406.95 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18927108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).