4-methyl-4-propan-2-ylcycloheptane-1-sulfinate

C11H21O2S- — CID 166662276

IUPAC4-methyl-4-propan-2-ylcycloheptane-1-sulfinate
SMILESCC(C)C1(C)CCCC(S(=O)[O-])CC1
InChIInChI=1S/C11H22O2S/c1-9(2)11(3)7-4-5-10(6-8-11)14(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/p-1
InChIKeyUIBVWGDCIIGNCA-UHFFFAOYSA-M
MW217.35 g/mol
LogP2.86
Rot. Bonds2

About 4-methyl-4-propan-2-ylcycloheptane-1-sulfinate

4-methyl-4-propan-2-ylcycloheptane-1-sulfinate (PubChem CID 166662276) has the molecular formula C11H21O2S- and a molecular weight of 217.35 g/mol. Its IUPAC name is 4-methyl-4-propan-2-ylcycloheptane-1-sulfinate.

Molecular Properties

Compound Name4-methyl-4-propan-2-ylcycloheptane-1-sulfinate
PubChem CID166662276
Molecular FormulaC11H21O2S-
Molecular Weight217.35 g/mol
Exact Mass217.13
IUPAC Name4-methyl-4-propan-2-ylcycloheptane-1-sulfinate
SMILESCC(C)C1(C)CCCC(S(=O)[O-])CC1
InChIInChI=1S/C11H22O2S/c1-9(2)11(3)7-4-5-10(6-8-11)14(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/p-1
InChIKeyUIBVWGDCIIGNCA-UHFFFAOYSA-M
XLogP2.86
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methyl-4-propan-2-ylcycloheptane-1-sulfinate?
The IUPAC name of 4-methyl-4-propan-2-ylcycloheptane-1-sulfinate (CID 166662276) is 4-methyl-4-propan-2-ylcycloheptane-1-sulfinate.
What is the SMILES notation for 4-methyl-4-propan-2-ylcycloheptane-1-sulfinate?
The canonical SMILES for 4-methyl-4-propan-2-ylcycloheptane-1-sulfinate is CC(C)C1(C)CCCC(S(=O)[O-])CC1.
What is the InChIKey of 4-methyl-4-propan-2-ylcycloheptane-1-sulfinate?
The InChIKey is UIBVWGDCIIGNCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O2S/c1-9(2)11(3)7-4-5-10(6-8-11)14(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/p-1.
What are the key properties of 4-methyl-4-propan-2-ylcycloheptane-1-sulfinate?
4-methyl-4-propan-2-ylcycloheptane-1-sulfinate has a molecular weight of 217.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-propan-2-ylcycloheptane-1-sulfinate is sourced from PubChem (CID 166662276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).