6-chloro-2-hydroxyhexane-1-sulfonic acid

C6H13ClO4S — CID 166059321

IUPAC6-chloro-2-hydroxyhexane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CCCCCl
InChIInChI=1S/C6H13ClO4S/c7-4-2-1-3-6(8)5-12(9,10)11/h6,8H,1-5H2,(H,9,10,11)
InChIKeyUNYNLGAZRAWIMR-UHFFFAOYSA-N
MW216.69 g/mol
LogP0.64
Rot. Bonds6

About 6-chloro-2-hydroxyhexane-1-sulfonic acid

6-chloro-2-hydroxyhexane-1-sulfonic acid (PubChem CID 166059321) has the molecular formula C6H13ClO4S and a molecular weight of 216.69 g/mol. Its IUPAC name is 6-chloro-2-hydroxyhexane-1-sulfonic acid.

Molecular Properties

Compound Name6-chloro-2-hydroxyhexane-1-sulfonic acid
PubChem CID166059321
Molecular FormulaC6H13ClO4S
Molecular Weight216.69 g/mol
Exact Mass216.02
IUPAC Name6-chloro-2-hydroxyhexane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CCCCCl
InChIInChI=1S/C6H13ClO4S/c7-4-2-1-3-6(8)5-12(9,10)11/h6,8H,1-5H2,(H,9,10,11)
InChIKeyUNYNLGAZRAWIMR-UHFFFAOYSA-N
XLogP0.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-hydroxyoctadecane-1-sulfonic acid
CID 173433926
sodium 3-chloro-2-hydroxypropane-1-sulfonic acid
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sodium;3-chloro-2-hydroxypropane-1-sulfonic acid;hydride
CID 173003545
6-chlorohexane-1,2-diol
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(2R)-3-amino-2-hydroxypropane-1-sulfonic acid
CID 154444546
1-chloro-7-ethylsulfonylheptan-4-ol
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1,2,15-trichloropentadecane-1-sulfonic acid
CID 87485240
1,3-dihydroxybutane-1,4-disulfonic acid
CID 90795169
1-chloropentane;sulfurochloridic acid
CID 174930042
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460
2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid
CID 130427043
4-chloro-1-hydroxybutane-1-sulfonate
CID 74524095

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hydroxyhexane-1-sulfonic acid?
The IUPAC name of 6-chloro-2-hydroxyhexane-1-sulfonic acid (CID 166059321) is 6-chloro-2-hydroxyhexane-1-sulfonic acid.
What is the SMILES notation for 6-chloro-2-hydroxyhexane-1-sulfonic acid?
The canonical SMILES for 6-chloro-2-hydroxyhexane-1-sulfonic acid is O=S(=O)(O)CC(O)CCCCCl.
What is the InChIKey of 6-chloro-2-hydroxyhexane-1-sulfonic acid?
The InChIKey is UNYNLGAZRAWIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO4S/c7-4-2-1-3-6(8)5-12(9,10)11/h6,8H,1-5H2,(H,9,10,11).
What are the key properties of 6-chloro-2-hydroxyhexane-1-sulfonic acid?
6-chloro-2-hydroxyhexane-1-sulfonic acid has a molecular weight of 216.69 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-hydroxyhexane-1-sulfonic acid is sourced from PubChem (CID 166059321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).