6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate

C12H24ClO2S- — CID 89133296

IUPAC6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate
SMILESCCC(C)C(CCl)CC(C)CC(C)S(=O)[O-]
InChIInChI=1S/C12H25ClO2S/c1-5-10(3)12(8-13)7-9(2)6-11(4)16(14)15/h9-12H,5-8H2,1-4H3,(H,14,15)/p-1
InChIKeyPEMSIFQTIONGCW-UHFFFAOYSA-M
MW267.84 g/mol
LogP3.57
Rot. Bonds8

About 6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate

6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate (PubChem CID 89133296) has the molecular formula C12H24ClO2S- and a molecular weight of 267.84 g/mol. Its IUPAC name is 6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate.

Molecular Properties

Compound Name6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate
PubChem CID89133296
Molecular FormulaC12H24ClO2S-
Molecular Weight267.84 g/mol
Exact Mass267.12
IUPAC Name6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate
SMILESCCC(C)C(CCl)CC(C)CC(C)S(=O)[O-]
InChIInChI=1S/C12H25ClO2S/c1-5-10(3)12(8-13)7-9(2)6-11(4)16(14)15/h9-12H,5-8H2,1-4H3,(H,14,15)/p-1
InChIKeyPEMSIFQTIONGCW-UHFFFAOYSA-M
XLogP3.57
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.84
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate?
The IUPAC name of 6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate (CID 89133296) is 6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate.
What is the SMILES notation for 6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate?
The canonical SMILES for 6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate is CCC(C)C(CCl)CC(C)CC(C)S(=O)[O-].
What is the InChIKey of 6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate?
The InChIKey is PEMSIFQTIONGCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25ClO2S/c1-5-10(3)12(8-13)7-9(2)6-11(4)16(14)15/h9-12H,5-8H2,1-4H3,(H,14,15)/p-1.
What are the key properties of 6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate?
6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate has a molecular weight of 267.84 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4,7-dimethylnonane-2-sulfinate is sourced from PubChem (CID 89133296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).