2,3-dihydroxypropyl benzenesulfonate

C9H12O5S — CID 87113952

IUPAC2,3-dihydroxypropyl benzenesulfonate
SMILESO=S(=O)(OCC(O)CO)c1ccccc1
InChIInChI=1S/C9H12O5S/c10-6-8(11)7-14-15(12,13)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
InChIKeyKTHIHIZFNLFSSD-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.25
Rot. Bonds5

About 2,3-dihydroxypropyl benzenesulfonate

2,3-dihydroxypropyl benzenesulfonate (PubChem CID 87113952) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2,3-dihydroxypropyl benzenesulfonate.

Molecular Properties

Compound Name2,3-dihydroxypropyl benzenesulfonate
PubChem CID87113952
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name2,3-dihydroxypropyl benzenesulfonate
SMILESO=S(=O)(OCC(O)CO)c1ccccc1
InChIInChI=1S/C9H12O5S/c10-6-8(11)7-14-15(12,13)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
InChIKeyKTHIHIZFNLFSSD-UHFFFAOYSA-N
XLogP-0.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl benzenesulfonate
CID 10585
Propyl benzenesulfonate
CID 220447
Isopropyl benzenesulfonate
CID 12441430
sn-Glyceryl 1-p-toluenesulfonate
CID 11413915
Benzenesulfinic acid isopropyl ester
CID 555960
2-Methoxyethyl benzenesulfonate
CID 11195284
Vinylbenzene sulfonate
CID 12276871
2-Hydroxyethyl benzenesulfonate
CID 249158
1-(Tosyloxy)-2-propanol
CID 10998810
(S)-1-Tosyloxy-2,3-propanediol
CID 11043038
1,2-Propanediol,2-(4-methylbenzenesulfonate),(S)-(9ci)
CID 13807475
Oxiran-2-ylmethyl 4-fluorobenzenesulfonate
CID 286837

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl benzenesulfonate?
The IUPAC name of 2,3-dihydroxypropyl benzenesulfonate (CID 87113952) is 2,3-dihydroxypropyl benzenesulfonate.
What is the SMILES notation for 2,3-dihydroxypropyl benzenesulfonate?
The canonical SMILES for 2,3-dihydroxypropyl benzenesulfonate is O=S(=O)(OCC(O)CO)c1ccccc1.
What is the InChIKey of 2,3-dihydroxypropyl benzenesulfonate?
The InChIKey is KTHIHIZFNLFSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c10-6-8(11)7-14-15(12,13)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2.
What are the key properties of 2,3-dihydroxypropyl benzenesulfonate?
2,3-dihydroxypropyl benzenesulfonate has a molecular weight of 232.26 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl benzenesulfonate is sourced from PubChem (CID 87113952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).