1-(cycloheptylamino)ethanesulfonic acid

C9H19NO3S — CID 147502327

IUPAC1-(cycloheptylamino)ethanesulfonic acid
SMILESCC(NC1CCCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-8(14(11,12)13)10-9-6-4-2-3-5-7-9/h8-10H,2-7H2,1H3,(H,11,12,13)
InChIKeyFHQSEONMZFDXIY-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.53
Rot. Bonds3

About 1-(cycloheptylamino)ethanesulfonic acid

1-(cycloheptylamino)ethanesulfonic acid (PubChem CID 147502327) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-(cycloheptylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-(cycloheptylamino)ethanesulfonic acid
PubChem CID147502327
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name1-(cycloheptylamino)ethanesulfonic acid
SMILESCC(NC1CCCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-8(14(11,12)13)10-9-6-4-2-3-5-7-9/h8-10H,2-7H2,1H3,(H,11,12,13)
InChIKeyFHQSEONMZFDXIY-UHFFFAOYSA-N
XLogP1.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.53
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

1-(cyclohexylamino)ethanesulfonic acid;ethanol
CID 175383894
1-(cyclopentylamino)propane-1-sulfonic acid
CID 157022860
N-propan-2-ylcycloheptanamine
CID 42562651
(2S)-2-(cyclohexylamino)propanoic acid;(2S)-2-(cyclopentylamino)propanoic acid
CID 118008390
1-(cyclopentylamino)ethanol
CID 18784157
N-cyclodecylpropane-2-sulfonamide
CID 131977128
cyclohexylhydrazine;methanesulfonic acid
CID 22009940
N-cyclohexyl-2-(cyclooctylamino)propanamide
CID 43083622
(2S)-2-(cycloheptylamino)propanamide
CID 93300220
2-(cycloheptylamino)-N-cyclohexylpropanamide
CID 43236394
2-(cyclohexylamino)-N-cyclopentylpropanamide
CID 43083335
cyclohexylmethanedisulfonic acid
CID 151464619

Frequently Asked Questions

What is the IUPAC name of 1-(cycloheptylamino)ethanesulfonic acid?
The IUPAC name of 1-(cycloheptylamino)ethanesulfonic acid (CID 147502327) is 1-(cycloheptylamino)ethanesulfonic acid.
What is the SMILES notation for 1-(cycloheptylamino)ethanesulfonic acid?
The canonical SMILES for 1-(cycloheptylamino)ethanesulfonic acid is CC(NC1CCCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-(cycloheptylamino)ethanesulfonic acid?
The InChIKey is FHQSEONMZFDXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-8(14(11,12)13)10-9-6-4-2-3-5-7-9/h8-10H,2-7H2,1H3,(H,11,12,13).
What are the key properties of 1-(cycloheptylamino)ethanesulfonic acid?
1-(cycloheptylamino)ethanesulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylamino)ethanesulfonic acid is sourced from PubChem (CID 147502327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).