5-methoxy-2-methylidenepentane-1-sulfonyl chloride

C7H13ClO3S — CID 117268177

IUPAC5-methoxy-2-methylidenepentane-1-sulfonyl chloride
SMILESC=C(CCCOC)CS(=O)(=O)Cl
InChIInChI=1S/C7H13ClO3S/c1-7(4-3-5-11-2)6-12(8,9)10/h1,3-6H2,2H3
InChIKeyDQPKLVCQQWNUKX-UHFFFAOYSA-N
MW212.70 g/mol
LogP1.54
Rot. Bonds6

About 5-methoxy-2-methylidenepentane-1-sulfonyl chloride

5-methoxy-2-methylidenepentane-1-sulfonyl chloride (PubChem CID 117268177) has the molecular formula C7H13ClO3S and a molecular weight of 212.70 g/mol. Its IUPAC name is 5-methoxy-2-methylidenepentane-1-sulfonyl chloride.

Molecular Properties

Compound Name5-methoxy-2-methylidenepentane-1-sulfonyl chloride
PubChem CID117268177
Molecular FormulaC7H13ClO3S
Molecular Weight212.70 g/mol
Exact Mass212.03
IUPAC Name5-methoxy-2-methylidenepentane-1-sulfonyl chloride
SMILESC=C(CCCOC)CS(=O)(=O)Cl
InChIInChI=1S/C7H13ClO3S/c1-7(4-3-5-11-2)6-12(8,9)10/h1,3-6H2,2H3
InChIKeyDQPKLVCQQWNUKX-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methylidenepentane-1-sulfonyl chloride?
The IUPAC name of 5-methoxy-2-methylidenepentane-1-sulfonyl chloride (CID 117268177) is 5-methoxy-2-methylidenepentane-1-sulfonyl chloride.
What is the SMILES notation for 5-methoxy-2-methylidenepentane-1-sulfonyl chloride?
The canonical SMILES for 5-methoxy-2-methylidenepentane-1-sulfonyl chloride is C=C(CCCOC)CS(=O)(=O)Cl.
What is the InChIKey of 5-methoxy-2-methylidenepentane-1-sulfonyl chloride?
The InChIKey is DQPKLVCQQWNUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3S/c1-7(4-3-5-11-2)6-12(8,9)10/h1,3-6H2,2H3.
What are the key properties of 5-methoxy-2-methylidenepentane-1-sulfonyl chloride?
5-methoxy-2-methylidenepentane-1-sulfonyl chloride has a molecular weight of 212.70 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methylidenepentane-1-sulfonyl chloride is sourced from PubChem (CID 117268177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).