3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid

C9H20O6S — CID 88797471

IUPAC3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid
SMILESCCC(CO)(CO)COCCCS(=O)(=O)O
InChIInChI=1S/C9H20O6S/c1-2-9(6-10,7-11)8-15-4-3-5-16(12,13)14/h10-11H,2-8H2,1H3,(H,12,13,14)
InChIKeyIBCBYMJILAZWAQ-UHFFFAOYSA-N
MW256.32 g/mol
LogP-0.34
Rot. Bonds9

About 3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid

3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid (PubChem CID 88797471) has the molecular formula C9H20O6S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid
PubChem CID88797471
Molecular FormulaC9H20O6S
Molecular Weight256.32 g/mol
Exact Mass256.10
IUPAC Name3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid
SMILESCCC(CO)(CO)COCCCS(=O)(=O)O
InChIInChI=1S/C9H20O6S/c1-2-9(6-10,7-11)8-15-4-3-5-16(12,13)14/h10-11H,2-8H2,1H3,(H,12,13,14)
InChIKeyIBCBYMJILAZWAQ-UHFFFAOYSA-N
XLogP-0.34
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-Hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid
CID 296494
4-[3-[3,3-Dimethyl-4-(trihydroxy-lambda4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid
CID 21303563
3-[4-Hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid
CID 21522460
1-[4-Hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid
CID 23369156
[3-(Hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid
CID 54033008
2,2-Dimethylpropyl 4-hydroxy-3-methylbutane-1-sulfonate
CID 57835705
1-Hydroxy-2,2-bis(hydroxymethyl)pentane-3-sulfonic acid
CID 87981024
3-[2,2-Bis(hydroxymethyl)butoxy]-2-methylpropane-1-sulfonic acid
CID 88040081
2-Ethyl-2-[[2-ethyl-2-(hydroxymethyl)butoxy]methyl]butane-1-sulfonamide
CID 89019082
3-(4-Hydroxy-2,2-dimethylbutoxy)-2,2-dimethylpropane-1-sulfonamide
CID 89019091
4-[3-(3-Hydroxypropoxy)propoxy]butane-1-sulfonic acid
CID 89695312
2,2-dimethylpropyl (3S)-4-hydroxy-3-methylbutane-1-sulfonate
CID 89788866

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid (CID 88797471) is 3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid is CCC(CO)(CO)COCCCS(=O)(=O)O.
What is the InChIKey of 3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid?
The InChIKey is IBCBYMJILAZWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O6S/c1-2-9(6-10,7-11)8-15-4-3-5-16(12,13)14/h10-11H,2-8H2,1H3,(H,12,13,14).
What are the key properties of 3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid?
3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid has a molecular weight of 256.32 g/mol, XLogP of -0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(hydroxymethyl)butoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88797471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).