3-amino-6-hydroxyhexane-1-sulfonic acid

C6H15NO4S — CID 54526006

IUPAC3-amino-6-hydroxyhexane-1-sulfonic acid
SMILESNC(CCCO)CCS(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c7-6(2-1-4-8)3-5-12(9,10)11/h6,8H,1-5,7H2,(H,9,10,11)
InChIKeyYTDVVVCYDCSDGC-UHFFFAOYSA-N
MW197.26 g/mol
LogP-0.64
Rot. Bonds6

About 3-amino-6-hydroxyhexane-1-sulfonic acid

3-amino-6-hydroxyhexane-1-sulfonic acid (PubChem CID 54526006) has the molecular formula C6H15NO4S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-amino-6-hydroxyhexane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-6-hydroxyhexane-1-sulfonic acid
PubChem CID54526006
Molecular FormulaC6H15NO4S
Molecular Weight197.26 g/mol
Exact Mass197.07
IUPAC Name3-amino-6-hydroxyhexane-1-sulfonic acid
SMILESNC(CCCO)CCS(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c7-6(2-1-4-8)3-5-12(9,10)11/h6,8H,1-5,7H2,(H,9,10,11)
InChIKeyYTDVVVCYDCSDGC-UHFFFAOYSA-N
XLogP-0.64
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.64
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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Related Compounds

3,7-diaminoheptane-1-sulfonic acid
CID 175135376
3,5-diaminopentane-1-sulfonic acid
CID 87163288
2-amino-6-hydroxyhexane-1-sulfonic acid
CID 175063690
(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
CID 24851355
18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
3-aminohexane-1,6-diol;azane
CID 173455648
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
(3S)-3-amino-5-methylhexane-1-sulfonic acid
CID 58052699
CID 175797293
CID 175797293
pentane-1,3,5-trisulfonic acid
CID 89390936
CID 87787087
CID 87787087
3,5-dihydroxypentane-1-sulfonic acid
CID 122552680

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-hydroxyhexane-1-sulfonic acid?
The IUPAC name of 3-amino-6-hydroxyhexane-1-sulfonic acid (CID 54526006) is 3-amino-6-hydroxyhexane-1-sulfonic acid.
What is the SMILES notation for 3-amino-6-hydroxyhexane-1-sulfonic acid?
The canonical SMILES for 3-amino-6-hydroxyhexane-1-sulfonic acid is NC(CCCO)CCS(=O)(=O)O.
What is the InChIKey of 3-amino-6-hydroxyhexane-1-sulfonic acid?
The InChIKey is YTDVVVCYDCSDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S/c7-6(2-1-4-8)3-5-12(9,10)11/h6,8H,1-5,7H2,(H,9,10,11).
What are the key properties of 3-amino-6-hydroxyhexane-1-sulfonic acid?
3-amino-6-hydroxyhexane-1-sulfonic acid has a molecular weight of 197.26 g/mol, XLogP of -0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-hydroxyhexane-1-sulfonic acid is sourced from PubChem (CID 54526006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).