5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride

C9H18Cl2O2S — CID 121353543

IUPAC5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride
SMILESCC(C)(CCl)CC(C)(C)CS(=O)(=O)Cl
InChIInChI=1S/C9H18Cl2O2S/c1-8(2,6-10)5-9(3,4)7-14(11,12)13/h5-7H2,1-4H3
InChIKeyDGDOOUIDQBXUEJ-UHFFFAOYSA-N
MW261.21 g/mol
LogP3.24
Rot. Bonds5

About 5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride

5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride (PubChem CID 121353543) has the molecular formula C9H18Cl2O2S and a molecular weight of 261.21 g/mol. Its IUPAC name is 5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride.

Molecular Properties

Compound Name5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride
PubChem CID121353543
Molecular FormulaC9H18Cl2O2S
Molecular Weight261.21 g/mol
Exact Mass260.04
IUPAC Name5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride
SMILESCC(C)(CCl)CC(C)(C)CS(=O)(=O)Cl
InChIInChI=1S/C9H18Cl2O2S/c1-8(2,6-10)5-9(3,4)7-14(11,12)13/h5-7H2,1-4H3
InChIKeyDGDOOUIDQBXUEJ-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride?
The IUPAC name of 5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride (CID 121353543) is 5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride.
What is the SMILES notation for 5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride?
The canonical SMILES for 5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride is CC(C)(CCl)CC(C)(C)CS(=O)(=O)Cl.
What is the InChIKey of 5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride?
The InChIKey is DGDOOUIDQBXUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl2O2S/c1-8(2,6-10)5-9(3,4)7-14(11,12)13/h5-7H2,1-4H3.
What are the key properties of 5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride?
5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride has a molecular weight of 261.21 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2,4,4-tetramethylpentane-1-sulfonyl chloride is sourced from PubChem (CID 121353543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).