2,3-dihydroxypropyl 4-butylbenzenesulfonate

C13H20O5S — CID 91105206

IUPAC2,3-dihydroxypropyl 4-butylbenzenesulfonate
SMILESCCCCc1ccc(S(=O)(=O)OCC(O)CO)cc1
InChIInChI=1S/C13H20O5S/c1-2-3-4-11-5-7-13(8-6-11)19(16,17)18-10-12(15)9-14/h5-8,12,14-15H,2-4,9-10H2,1H3
InChIKeyFRJHUFPGDSKSJM-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.09
Rot. Bonds8

About 2,3-dihydroxypropyl 4-butylbenzenesulfonate

2,3-dihydroxypropyl 4-butylbenzenesulfonate (PubChem CID 91105206) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-butylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-butylbenzenesulfonate
PubChem CID91105206
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name2,3-dihydroxypropyl 4-butylbenzenesulfonate
SMILESCCCCc1ccc(S(=O)(=O)OCC(O)CO)cc1
InChIInChI=1S/C13H20O5S/c1-2-3-4-11-5-7-13(8-6-11)19(16,17)18-10-12(15)9-14/h5-8,12,14-15H,2-4,9-10H2,1H3
InChIKeyFRJHUFPGDSKSJM-UHFFFAOYSA-N
XLogP1.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.09
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

butyl 4-hexadecylbenzenesulfonate
CID 57158675
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
CID 158231290
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
CID 87459919
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579
nitrooxy 4-pentylbenzenesulfonate
CID 87993589
(4-butoxysulfonylphenyl)methanesulfinic acid
CID 174879625

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-butylbenzenesulfonate?
The IUPAC name of 2,3-dihydroxypropyl 4-butylbenzenesulfonate (CID 91105206) is 2,3-dihydroxypropyl 4-butylbenzenesulfonate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-butylbenzenesulfonate?
The canonical SMILES for 2,3-dihydroxypropyl 4-butylbenzenesulfonate is CCCCc1ccc(S(=O)(=O)OCC(O)CO)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 4-butylbenzenesulfonate?
The InChIKey is FRJHUFPGDSKSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-2-3-4-11-5-7-13(8-6-11)19(16,17)18-10-12(15)9-14/h5-8,12,14-15H,2-4,9-10H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 4-butylbenzenesulfonate?
2,3-dihydroxypropyl 4-butylbenzenesulfonate has a molecular weight of 288.37 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-butylbenzenesulfonate is sourced from PubChem (CID 91105206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).