[(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate

C15H22O5S — CID 21075097

IUPAC[(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate
SMILESCO[C@H]1C[C@H](OCc2ccccc2)CC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C15H22O5S/c1-18-15-10-13(8-9-14(15)20-21(2,16)17)19-11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyTXUNSNKLXJHZKR-KFWWJZLASA-N
MW314.40 g/mol
LogP2.12
Rot. Bonds6

About [(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate

[(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate (PubChem CID 21075097) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is [(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate
PubChem CID21075097
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name[(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate
SMILESCO[C@H]1C[C@H](OCc2ccccc2)CC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C15H22O5S/c1-18-15-10-13(8-9-14(15)20-21(2,16)17)19-11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyTXUNSNKLXJHZKR-KFWWJZLASA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate (CID 21075097) is [(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate is CO[C@H]1C[C@H](OCc2ccccc2)CC[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate?
The InChIKey is TXUNSNKLXJHZKR-KFWWJZLASA-N. The full InChI is InChI=1S/C15H22O5S/c1-18-15-10-13(8-9-14(15)20-21(2,16)17)19-11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14-,15+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate?
[(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate has a molecular weight of 314.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate is sourced from PubChem (CID 21075097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).