2-(cyclohexylamino)ethanesulfonic acid;ethanol

C10H23NO4S — CID 175383893

IUPAC2-(cyclohexylamino)ethanesulfonic acid;ethanol
SMILESCCO.O=S(=O)(O)CCNC1CCCCC1
InChIInChI=1S/C8H17NO3S.C2H6O/c10-13(11,12)7-6-9-8-4-2-1-3-5-8;1-2-3/h8-9H,1-7H2,(H,10,11,12);3H,2H2,1H3
InChIKeyKRERTIDZWXYPFU-UHFFFAOYSA-N
MW253.36 g/mol
LogP0.80
Rot. Bonds4

About 2-(cyclohexylamino)ethanesulfonic acid;ethanol

2-(cyclohexylamino)ethanesulfonic acid;ethanol (PubChem CID 175383893) has the molecular formula C10H23NO4S and a molecular weight of 253.36 g/mol. Its IUPAC name is 2-(cyclohexylamino)ethanesulfonic acid;ethanol.

Molecular Properties

Compound Name2-(cyclohexylamino)ethanesulfonic acid;ethanol
PubChem CID175383893
Molecular FormulaC10H23NO4S
Molecular Weight253.36 g/mol
Exact Mass253.13
IUPAC Name2-(cyclohexylamino)ethanesulfonic acid;ethanol
SMILESCCO.O=S(=O)(O)CCNC1CCCCC1
InChIInChI=1S/C8H17NO3S.C2H6O/c10-13(11,12)7-6-9-8-4-2-1-3-5-8;1-2-3/h8-9H,1-7H2,(H,10,11,12);3H,2H2,1H3
InChIKeyKRERTIDZWXYPFU-UHFFFAOYSA-N
XLogP0.80
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)ethanesulfonic acid;ethanol?
The IUPAC name of 2-(cyclohexylamino)ethanesulfonic acid;ethanol (CID 175383893) is 2-(cyclohexylamino)ethanesulfonic acid;ethanol.
What is the SMILES notation for 2-(cyclohexylamino)ethanesulfonic acid;ethanol?
The canonical SMILES for 2-(cyclohexylamino)ethanesulfonic acid;ethanol is CCO.O=S(=O)(O)CCNC1CCCCC1.
What is the InChIKey of 2-(cyclohexylamino)ethanesulfonic acid;ethanol?
The InChIKey is KRERTIDZWXYPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S.C2H6O/c10-13(11,12)7-6-9-8-4-2-1-3-5-8;1-2-3/h8-9H,1-7H2,(H,10,11,12);3H,2H2,1H3.
What are the key properties of 2-(cyclohexylamino)ethanesulfonic acid;ethanol?
2-(cyclohexylamino)ethanesulfonic acid;ethanol has a molecular weight of 253.36 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)ethanesulfonic acid;ethanol is sourced from PubChem (CID 175383893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).