(Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate

C12H23NO3S — CID 23262662

IUPAC(Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate
SMILESC/C(C[NH2+]C1CCCCC1)=C(\C)CS(=O)(=O)[O-]
InChIInChI=1S/C12H23NO3S/c1-10(11(2)9-17(14,15)16)8-13-12-6-4-3-5-7-12/h12-13H,3-9H2,1-2H3,(H,14,15,16)/b11-10-
InChIKeyVCXUTPZWAOBUFI-KHPPLWFESA-N
MW261.39 g/mol
LogP0.76
Rot. Bonds5

About (Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate

(Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate (PubChem CID 23262662) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is (Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate.

Molecular Properties

Compound Name(Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate
PubChem CID23262662
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name(Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate
SMILESC/C(C[NH2+]C1CCCCC1)=C(\C)CS(=O)(=O)[O-]
InChIInChI=1S/C12H23NO3S/c1-10(11(2)9-17(14,15)16)8-13-12-6-4-3-5-7-12/h12-13H,3-9H2,1-2H3,(H,14,15,16)/b11-10-
InChIKeyVCXUTPZWAOBUFI-KHPPLWFESA-N
XLogP0.76
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohexylazaniumyl)ethanesulfonate
CID 3852474
3-(Cyclohexylazaniumyl)propane-1-sulfonate
CID 12546061
Bzlvqiybhpgkla-uhfffaoysa-
CID 13288911
2-(Cyclohexylamino)ethanesulfonate
CID 15764082
3-(Cyclohexylamino)propane-1-sulfonate
CID 18785374
2-(Tert-butylamino)cyclohexane-1-sulfonate
CID 58003863
3-(Cyclohexylamino)-2-methylpropane-1-sulfonic acid
CID 87710037
4-[(2-Methylidenecyclohexyl)amino]butane-2-sulfonic acid
CID 89069415
4-(Cyclohexylamino)butane-1-sulfonate
CID 152779003
3-(Cyclohexylamino)-2-methylpropane-1-sulfonate
CID 153294152
5-(Cyclohexylamino)pentane-1-sulfonate
CID 153294232
Sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate
CID 154635007

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate?
The IUPAC name of (Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate (CID 23262662) is (Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate.
What is the SMILES notation for (Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate?
The canonical SMILES for (Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate is C/C(C[NH2+]C1CCCCC1)=C(\C)CS(=O)(=O)[O-].
What is the InChIKey of (Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate?
The InChIKey is VCXUTPZWAOBUFI-KHPPLWFESA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10(11(2)9-17(14,15)16)8-13-12-6-4-3-5-7-12/h12-13H,3-9H2,1-2H3,(H,14,15,16)/b11-10-.
What are the key properties of (Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate?
(Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate has a molecular weight of 261.39 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(cyclohexylazaniumyl)-2,3-dimethylbut-2-ene-1-sulfonate is sourced from PubChem (CID 23262662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).