cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate

C14H29NO3S — CID 140941085

IUPACcyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate
SMILESCC(C)N(CCS(=O)(=O)OC1CCCCC1)C(C)C
InChIInChI=1S/C14H29NO3S/c1-12(2)15(13(3)4)10-11-19(16,17)18-14-8-6-5-7-9-14/h12-14H,5-11H2,1-4H3
InChIKeyMTEYRWQTFMFUOI-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.78
Rot. Bonds7

About cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate

cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate (PubChem CID 140941085) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate.

Molecular Properties

Compound Namecyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate
PubChem CID140941085
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Namecyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate
SMILESCC(C)N(CCS(=O)(=O)OC1CCCCC1)C(C)C
InChIInChI=1S/C14H29NO3S/c1-12(2)15(13(3)4)10-11-19(16,17)18-14-8-6-5-7-9-14/h12-14H,5-11H2,1-4H3
InChIKeyMTEYRWQTFMFUOI-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate?
The IUPAC name of cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate (CID 140941085) is cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate.
What is the SMILES notation for cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate?
The canonical SMILES for cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate is CC(C)N(CCS(=O)(=O)OC1CCCCC1)C(C)C.
What is the InChIKey of cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate?
The InChIKey is MTEYRWQTFMFUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-12(2)15(13(3)4)10-11-19(16,17)18-14-8-6-5-7-9-14/h12-14H,5-11H2,1-4H3.
What are the key properties of cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate?
cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate has a molecular weight of 291.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate is sourced from PubChem (CID 140941085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).