[(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate

C10H18O6S2-2 — CID 139292337

IUPAC[(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate
SMILESCOC1C[C@@H](CS(=O)[O-])[C@@H](OC)C[C@H]1CS(=O)[O-]
InChIInChI=1S/C10H20O6S2/c1-15-9-3-8(6-18(13)14)10(16-2)4-7(9)5-17(11)12/h7-10H,3-6H2,1-2H3,(H,11,12)(H,13,14)/p-2/t7-,8-,9-,10?/m0/s1
InChIKeyDGRPRMLSORFPST-LUWJYHRHSA-L
MW298.38 g/mol
LogP-0.20
Rot. Bonds6

About [(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate

[(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate (PubChem CID 139292337) has the molecular formula C10H18O6S2-2 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate.

Molecular Properties

Compound Name[(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate
PubChem CID139292337
Molecular FormulaC10H18O6S2-2
Molecular Weight298.38 g/mol
Exact Mass298.06
IUPAC Name[(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate
SMILESCOC1C[C@@H](CS(=O)[O-])[C@@H](OC)C[C@H]1CS(=O)[O-]
InChIInChI=1S/C10H20O6S2/c1-15-9-3-8(6-18(13)14)10(16-2)4-7(9)5-17(11)12/h7-10H,3-6H2,1-2H3,(H,11,12)(H,13,14)/p-2/t7-,8-,9-,10?/m0/s1
InChIKeyDGRPRMLSORFPST-LUWJYHRHSA-L
XLogP-0.20
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate?
The IUPAC name of [(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate (CID 139292337) is [(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate.
What is the SMILES notation for [(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate?
The canonical SMILES for [(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate is COC1C[C@@H](CS(=O)[O-])[C@@H](OC)C[C@H]1CS(=O)[O-].
What is the InChIKey of [(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate?
The InChIKey is DGRPRMLSORFPST-LUWJYHRHSA-L. The full InChI is InChI=1S/C10H20O6S2/c1-15-9-3-8(6-18(13)14)10(16-2)4-7(9)5-17(11)12/h7-10H,3-6H2,1-2H3,(H,11,12)(H,13,14)/p-2/t7-,8-,9-,10?/m0/s1.
What are the key properties of [(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate?
[(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate has a molecular weight of 298.38 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2,5-dimethoxy-4-(sulfinatomethyl)cyclohexyl]methanesulfinate is sourced from PubChem (CID 139292337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).