5-chloro-6,6-dimethyl-1-methylsulfonylheptane

C10H21ClO2S — CID 63195588

IUPAC5-chloro-6,6-dimethyl-1-methylsulfonylheptane
SMILESCC(C)(C)C(Cl)CCCCS(C)(=O)=O
InChIInChI=1S/C10H21ClO2S/c1-10(2,3)9(11)7-5-6-8-14(4,12)13/h9H,5-8H2,1-4H3
InChIKeyKJQZWLXJKUUQFG-UHFFFAOYSA-N
MW240.80 g/mol
LogP2.85
Rot. Bonds5

About 5-chloro-6,6-dimethyl-1-methylsulfonylheptane

5-chloro-6,6-dimethyl-1-methylsulfonylheptane (PubChem CID 63195588) has the molecular formula C10H21ClO2S and a molecular weight of 240.80 g/mol. Its IUPAC name is 5-chloro-6,6-dimethyl-1-methylsulfonylheptane.

Molecular Properties

Compound Name5-chloro-6,6-dimethyl-1-methylsulfonylheptane
PubChem CID63195588
Molecular FormulaC10H21ClO2S
Molecular Weight240.80 g/mol
Exact Mass240.10
IUPAC Name5-chloro-6,6-dimethyl-1-methylsulfonylheptane
SMILESCC(C)(C)C(Cl)CCCCS(C)(=O)=O
InChIInChI=1S/C10H21ClO2S/c1-10(2,3)9(11)7-5-6-8-14(4,12)13/h9H,5-8H2,1-4H3
InChIKeyKJQZWLXJKUUQFG-UHFFFAOYSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.80
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,6-dimethyl-1-methylsulfonylheptane?
The IUPAC name of 5-chloro-6,6-dimethyl-1-methylsulfonylheptane (CID 63195588) is 5-chloro-6,6-dimethyl-1-methylsulfonylheptane.
What is the SMILES notation for 5-chloro-6,6-dimethyl-1-methylsulfonylheptane?
The canonical SMILES for 5-chloro-6,6-dimethyl-1-methylsulfonylheptane is CC(C)(C)C(Cl)CCCCS(C)(=O)=O.
What is the InChIKey of 5-chloro-6,6-dimethyl-1-methylsulfonylheptane?
The InChIKey is KJQZWLXJKUUQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClO2S/c1-10(2,3)9(11)7-5-6-8-14(4,12)13/h9H,5-8H2,1-4H3.
What are the key properties of 5-chloro-6,6-dimethyl-1-methylsulfonylheptane?
5-chloro-6,6-dimethyl-1-methylsulfonylheptane has a molecular weight of 240.80 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,6-dimethyl-1-methylsulfonylheptane is sourced from PubChem (CID 63195588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).