(2,6-dimethylcycloheptyl) sulfite

C9H17O3S- — CID 58301323

IUPAC(2,6-dimethylcycloheptyl) sulfite
SMILESCC1CCCC(C)C(OS(=O)[O-])C1
InChIInChI=1S/C9H18O3S/c1-7-4-3-5-8(2)9(6-7)12-13(10)11/h7-9H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyWMSMDHRKUDSRDF-UHFFFAOYSA-M
MW205.30 g/mol
LogP2.01
Rot. Bonds2

About (2,6-dimethylcycloheptyl) sulfite

(2,6-dimethylcycloheptyl) sulfite (PubChem CID 58301323) has the molecular formula C9H17O3S- and a molecular weight of 205.30 g/mol. Its IUPAC name is (2,6-dimethylcycloheptyl) sulfite.

Molecular Properties

Compound Name(2,6-dimethylcycloheptyl) sulfite
PubChem CID58301323
Molecular FormulaC9H17O3S-
Molecular Weight205.30 g/mol
Exact Mass205.09
IUPAC Name(2,6-dimethylcycloheptyl) sulfite
SMILESCC1CCCC(C)C(OS(=O)[O-])C1
InChIInChI=1S/C9H18O3S/c1-7-4-3-5-8(2)9(6-7)12-13(10)11/h7-9H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyWMSMDHRKUDSRDF-UHFFFAOYSA-M
XLogP2.01
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcycloheptyl) sulfite?
The IUPAC name of (2,6-dimethylcycloheptyl) sulfite (CID 58301323) is (2,6-dimethylcycloheptyl) sulfite.
What is the SMILES notation for (2,6-dimethylcycloheptyl) sulfite?
The canonical SMILES for (2,6-dimethylcycloheptyl) sulfite is CC1CCCC(C)C(OS(=O)[O-])C1.
What is the InChIKey of (2,6-dimethylcycloheptyl) sulfite?
The InChIKey is WMSMDHRKUDSRDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O3S/c1-7-4-3-5-8(2)9(6-7)12-13(10)11/h7-9H,3-6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of (2,6-dimethylcycloheptyl) sulfite?
(2,6-dimethylcycloheptyl) sulfite has a molecular weight of 205.30 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcycloheptyl) sulfite is sourced from PubChem (CID 58301323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).