2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid

C8H13NO3S — CID 77068193

IUPAC2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC1=CCC=CC1
InChIInChI=1S/C8H13NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-2,5,9H,3-4,6-7H2,(H,10,11,12)
InChIKeyNGDJGGSIWLQUTC-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.70
Rot. Bonds4

About 2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid

2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid (PubChem CID 77068193) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid
PubChem CID77068193
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC1=CCC=CC1
InChIInChI=1S/C8H13NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-2,5,9H,3-4,6-7H2,(H,10,11,12)
InChIKeyNGDJGGSIWLQUTC-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 52
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-(Cyclohexen-1-ylamino)ethanesulfonic acid
CID 92044988
2-(Cyclohex-3-en-1-ylamino)ethanesulfonic acid
CID 129037256
2-[[(E)-hex-3-en-3-yl]amino]ethanesulfonyl fluoride
CID 170007194
3-(Cyclohexa-1,5-dien-1-ylamino)propane-1-sulfonic acid
CID 16122572
3-(Cyclohexen-1-ylamino)propane-1-sulfonic acid
CID 16122574
2-[[(1R)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 24752847
2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
CID 44968176
2-[[(1S)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 53338892
2-(Cyclohexa-2,5-dien-1-ylamino)ethanesulfonic acid
CID 91885375
2-(Cyclohexa-1,5-dien-1-ylamino)ethanesulfonic acid
CID 91885376
2-[[(1R)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
CID 131801422
3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid
CID 134828590

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid?
The IUPAC name of 2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid (CID 77068193) is 2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid?
The canonical SMILES for 2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid is O=S(=O)(O)CCNC1=CCC=CC1.
What is the InChIKey of 2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid?
The InChIKey is NGDJGGSIWLQUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-2,5,9H,3-4,6-7H2,(H,10,11,12).
What are the key properties of 2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid?
2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid has a molecular weight of 203.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid is sourced from PubChem (CID 77068193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).