2-(cyclohex-2-en-1-ylamino)ethanesulfonate

C8H14NO3S- — CID 153294154

IUPAC2-(cyclohex-2-en-1-ylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCNC1C=CCCC1
InChIInChI=1S/C8H15NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h2,4,8-9H,1,3,5-7H2,(H,10,11,12)/p-1
InChIKeyQYBHFBWGLSFIEN-UHFFFAOYSA-M
MW204.27 g/mol
LogP0.23
Rot. Bonds4

About 2-(cyclohex-2-en-1-ylamino)ethanesulfonate

2-(cyclohex-2-en-1-ylamino)ethanesulfonate (PubChem CID 153294154) has the molecular formula C8H14NO3S- and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(cyclohex-2-en-1-ylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(cyclohex-2-en-1-ylamino)ethanesulfonate
PubChem CID153294154
Molecular FormulaC8H14NO3S-
Molecular Weight204.27 g/mol
Exact Mass204.07
IUPAC Name2-(cyclohex-2-en-1-ylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCNC1C=CCCC1
InChIInChI=1S/C8H15NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h2,4,8-9H,1,3,5-7H2,(H,10,11,12)/p-1
InChIKeyQYBHFBWGLSFIEN-UHFFFAOYSA-M
XLogP0.23
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(Cyclohexen-1-ylamino)ethanesulfonic acid
CID 92044988
2-(Cyclohex-3-en-1-ylamino)ethanesulfonic acid
CID 129037256
3-(Cyclohexen-1-ylamino)propane-1-sulfonic acid
CID 16122574
2-[[(1R)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 24752847
2-[[(1S)-cyclohex-2-en-1-yl]amino]ethanesulfonic acid
CID 24820115
3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 42627351
2-[[(1R)-cyclohex-2-en-1-yl]amino]ethanesulfonic acid
CID 44228997
2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
CID 44968176
3-[[(1S)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 46829303
2-[[(1S)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 53338892
3-[[(1R)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 53361980
(Z)-2-[[(1S)-cyclohex-3-en-1-yl]amino]ethenesulfonic acid
CID 73330341

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-2-en-1-ylamino)ethanesulfonate?
The IUPAC name of 2-(cyclohex-2-en-1-ylamino)ethanesulfonate (CID 153294154) is 2-(cyclohex-2-en-1-ylamino)ethanesulfonate.
What is the SMILES notation for 2-(cyclohex-2-en-1-ylamino)ethanesulfonate?
The canonical SMILES for 2-(cyclohex-2-en-1-ylamino)ethanesulfonate is O=S(=O)([O-])CCNC1C=CCCC1.
What is the InChIKey of 2-(cyclohex-2-en-1-ylamino)ethanesulfonate?
The InChIKey is QYBHFBWGLSFIEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h2,4,8-9H,1,3,5-7H2,(H,10,11,12)/p-1.
What are the key properties of 2-(cyclohex-2-en-1-ylamino)ethanesulfonate?
2-(cyclohex-2-en-1-ylamino)ethanesulfonate has a molecular weight of 204.27 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-2-en-1-ylamino)ethanesulfonate is sourced from PubChem (CID 153294154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).