CID 158654012

C9H14KO3S — CID 158654012

IUPAC—
SMILESCC(C)(C)OS(=O)(=O)C1=CC=CC1.[K]
InChIInChI=1S/C9H14O3S.K/c1-9(2,3)12-13(10,11)8-6-4-5-7-8;/h4-6H,7H2,1-3H3;
InChIKeyIBXDARRBLGPTKX-UHFFFAOYSA-N
MW241.37 g/mol
LogP1.59
Rot. Bonds2

About CID 158654012

CID 158654012 (PubChem CID 158654012) has the molecular formula C9H14KO3S and a molecular weight of 241.37 g/mol.

Molecular Properties

Compound NameCID 158654012
PubChem CID158654012
Molecular FormulaC9H14KO3S
Molecular Weight241.37 g/mol
Exact Mass241.03
IUPAC Name—
SMILESCC(C)(C)OS(=O)(=O)C1=CC=CC1.[K]
InChIInChI=1S/C9H14O3S.K/c1-9(2,3)12-13(10,11)8-6-4-5-7-8;/h4-6H,7H2,1-3H3;
InChIKeyIBXDARRBLGPTKX-UHFFFAOYSA-N
XLogP1.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2E,4Z)-6-methylhepta-2,4-diene-3-sulfinate
CID 129173695
Tert-butyl cyclopenta-1,3-diene-1-sulfonate
CID 145598952
2-Tert-butylsulfonylsulfanylcyclopenta-1,3-diene
CID 162397758
1-Tert-butylsulfanylsulfonylcyclopenta-1,3-diene
CID 162397855
Tert-butyl cyclopenta-1,2,4-triene-1-sulfonate
CID 177514943

Frequently Asked Questions

What is the IUPAC name of CID 158654012?
The IUPAC name of CID 158654012 (CID 158654012) is not available.
What is the SMILES notation for CID 158654012?
The canonical SMILES for CID 158654012 is CC(C)(C)OS(=O)(=O)C1=CC=CC1.[K].
What is the InChIKey of CID 158654012?
The InChIKey is IBXDARRBLGPTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S.K/c1-9(2,3)12-13(10,11)8-6-4-5-7-8;/h4-6H,7H2,1-3H3;.
What are the key properties of CID 158654012?
CID 158654012 has a molecular weight of 241.37 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158654012 is sourced from PubChem (CID 158654012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).