cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate

C20H38O6S2-2 — CID 161163930

IUPACcis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate
SMILESCC(C)C[C@@H]1CCCC[C@H]1S(=O)(=O)[O-].CC(C)C[C@H]1CCCC[C@@H]1S(=O)(=O)[O-]
InChIInChI=1S/2C10H20O3S/c2*1-8(2)7-9-5-3-4-6-10(9)14(11,12)13/h2*8-10H,3-7H2,1-2H3,(H,11,12,13)/p-2/t2*9-,10+/m10/s1
InChIKeyUQGWNMZXRBALDB-HNOCIFQMSA-L
MW438.65 g/mol
LogP4.27
Rot. Bonds6

About cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate

cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate (PubChem CID 161163930) has the molecular formula C20H38O6S2-2 and a molecular weight of 438.65 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate
PubChem CID161163930
Molecular FormulaC20H38O6S2-2
Molecular Weight438.65 g/mol
Exact Mass438.21
IUPAC Namecis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate
SMILESCC(C)C[C@@H]1CCCC[C@H]1S(=O)(=O)[O-].CC(C)C[C@H]1CCCC[C@@H]1S(=O)(=O)[O-]
InChIInChI=1S/2C10H20O3S/c2*1-8(2)7-9-5-3-4-6-10(9)14(11,12)13/h2*8-10H,3-7H2,1-2H3,(H,11,12,13)/p-2/t2*9-,10+/m10/s1
InChIKeyUQGWNMZXRBALDB-HNOCIFQMSA-L
XLogP4.27
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate?
The IUPAC name of cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate (CID 161163930) is cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate.
What is the SMILES notation for cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate?
The canonical SMILES for cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate is CC(C)C[C@@H]1CCCC[C@H]1S(=O)(=O)[O-].CC(C)C[C@H]1CCCC[C@@H]1S(=O)(=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate?
The InChIKey is UQGWNMZXRBALDB-HNOCIFQMSA-L. The full InChI is InChI=1S/2C10H20O3S/c2*1-8(2)7-9-5-3-4-6-10(9)14(11,12)13/h2*8-10H,3-7H2,1-2H3,(H,11,12,13)/p-2/t2*9-,10+/m10/s1.
What are the key properties of cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate?
cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate has a molecular weight of 438.65 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate is sourced from PubChem (CID 161163930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).