3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid

C9H21NO4S — CID 11207180

IUPAC3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid
SMILESCCCCC(CO)NCCCS(=O)(=O)O
InChIInChI=1S/C9H21NO4S/c1-2-3-5-9(8-11)10-6-4-7-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)
InChIKeyGRRSJHXFQBKZBK-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.41
Rot. Bonds9

About 3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid

3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid (PubChem CID 11207180) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid
PubChem CID11207180
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Name3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid
SMILESCCCCC(CO)NCCCS(=O)(=O)O
InChIInChI=1S/C9H21NO4S/c1-2-3-5-9(8-11)10-6-4-7-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)
InChIKeyGRRSJHXFQBKZBK-UHFFFAOYSA-N
XLogP0.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Capso
CID 2733480
1-Hexanol, 6-((2-hydroxyethyl)amino)-, diethanesulfonate (ester), hydrochloride
CID 43690
Ethanethiol, 2-(1-hydroxy-2-octyl)amino-, hydrogen sulfate (ester)
CID 210333
Ethanethiol, 2-(1-hydroxy-2-decyl)amino-, hydrogen sulfate (ester)
CID 210336
(2s)-3-(Cyclohexylamino)-2-Hydroxypropane-1-Sulfonic Acid
CID 7004982
(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
CID 7004984
6-({2-[(Ethanesulfonyl)oxy]ethyl}amino)hexyl ethanesulfonate--hydrogen chloride (1/1)
CID 90673525
3-(1-Hydroxy-2-pentyl)amino-1-propanesulfonic acid
CID 11264603
2-Hydroxy-3-sulfopropyloctadecylamine
CID 129728133
6-(2-Ethylsulfonyloxyethylamino)hexyl ethanesulfonate
CID 43691
6-(2-Propylsulfonyloxyethylamino)hexyl propane-1-sulfonate
CID 43693
2-(6-Propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate
CID 90673528

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid (CID 11207180) is 3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid is CCCCC(CO)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid?
The InChIKey is GRRSJHXFQBKZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO4S/c1-2-3-5-9(8-11)10-6-4-7-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14).
What are the key properties of 3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid?
3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid has a molecular weight of 239.34 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyhexan-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11207180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).