methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate

C14H26O5S — CID 70331265

IUPACmethyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCOCC(C)(C)S(=O)(=O)CC1(C(=O)OC)CCCCC1
InChIInChI=1S/C14H26O5S/c1-13(2,10-18-3)20(16,17)11-14(12(15)19-4)8-6-5-7-9-14/h5-11H2,1-4H3
InChIKeyZDOOSGINONUSMV-UHFFFAOYSA-N
MW306.42 g/mol
LogP1.95
Rot. Bonds6

About methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate

methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate (PubChem CID 70331265) has the molecular formula C14H26O5S and a molecular weight of 306.42 g/mol. Its IUPAC name is methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
PubChem CID70331265
Molecular FormulaC14H26O5S
Molecular Weight306.42 g/mol
Exact Mass306.15
IUPAC Namemethyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCOCC(C)(C)S(=O)(=O)CC1(C(=O)OC)CCCCC1
InChIInChI=1S/C14H26O5S/c1-13(2,10-18-3)20(16,17)11-14(12(15)19-4)8-6-5-7-9-14/h5-11H2,1-4H3
InChIKeyZDOOSGINONUSMV-UHFFFAOYSA-N
XLogP1.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate (CID 70331265) is methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate is COCC(C)(C)S(=O)(=O)CC1(C(=O)OC)CCCCC1.
What is the InChIKey of methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate?
The InChIKey is ZDOOSGINONUSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5S/c1-13(2,10-18-3)20(16,17)11-14(12(15)19-4)8-6-5-7-9-14/h5-11H2,1-4H3.
What are the key properties of methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate?
methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate has a molecular weight of 306.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70331265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).