3-(hexanoylamino)propane-1-sulfonic acid

C9H19NO4S — CID 122611271

IUPAC3-(hexanoylamino)propane-1-sulfonic acid
SMILESCCCCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C9H19NO4S/c1-2-3-4-6-9(11)10-7-5-8-15(12,13)14/h2-8H2,1H3,(H,10,11)(H,12,13,14)
InChIKeySRCPMIOKQRALQV-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.96
Rot. Bonds8

About 3-(hexanoylamino)propane-1-sulfonic acid

3-(hexanoylamino)propane-1-sulfonic acid (PubChem CID 122611271) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(hexanoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(hexanoylamino)propane-1-sulfonic acid
PubChem CID122611271
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-(hexanoylamino)propane-1-sulfonic acid
SMILESCCCCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C9H19NO4S/c1-2-3-4-6-9(11)10-7-5-8-15(12,13)14/h2-8H2,1H3,(H,10,11)(H,12,13,14)
InChIKeySRCPMIOKQRALQV-UHFFFAOYSA-N
XLogP0.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-dodecylhexanamide
CID 3362981

Frequently Asked Questions

What is the IUPAC name of 3-(hexanoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(hexanoylamino)propane-1-sulfonic acid (CID 122611271) is 3-(hexanoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(hexanoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(hexanoylamino)propane-1-sulfonic acid is CCCCCC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(hexanoylamino)propane-1-sulfonic acid?
The InChIKey is SRCPMIOKQRALQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-2-3-4-6-9(11)10-7-5-8-15(12,13)14/h2-8H2,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 3-(hexanoylamino)propane-1-sulfonic acid?
3-(hexanoylamino)propane-1-sulfonic acid has a molecular weight of 237.32 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexanoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 122611271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).