2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid

C8H13NO3S — CID 44968176

IUPAC2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCN[C@@H]1C=CC=CC1
InChIInChI=1S/C8H13NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-4,8-9H,5-7H2,(H,10,11,12)/t8-/m1/s1
InChIKeyQGBQCPHSJCMGIN-MRVPVSSYSA-N
MW203.26 g/mol
LogP0.35
Rot. Bonds4

About 2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid

2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid (PubChem CID 44968176) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
PubChem CID44968176
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCN[C@@H]1C=CC=CC1
InChIInChI=1S/C8H13NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-4,8-9H,5-7H2,(H,10,11,12)/t8-/m1/s1
InChIKeyQGBQCPHSJCMGIN-MRVPVSSYSA-N
XLogP0.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohex-3-en-1-ylamino)ethanesulfonic acid
CID 129037256
3-(Cyclohexa-1,5-dien-1-ylamino)propane-1-sulfonic acid
CID 16122572
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
3-[[(1S)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 46829303
3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid
CID 53301849
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
2-(Cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid
CID 77068193
2-(Cyclohexa-2,5-dien-1-ylamino)ethanesulfonic acid
CID 91885375

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid (CID 44968176) is 2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid is O=S(=O)(O)CCN[C@@H]1C=CC=CC1.
What is the InChIKey of 2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid?
The InChIKey is QGBQCPHSJCMGIN-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-4,8-9H,5-7H2,(H,10,11,12)/t8-/m1/s1.
What are the key properties of 2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid?
2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid has a molecular weight of 203.26 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 44968176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).