2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol

C21H31ClO9S2 — CID 158231290

IUPAC2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
SMILESCCC(O)COS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.OCC(O)CO
InChIInChI=1S/C11H16O4S.C7H7ClO2S.C3H8O3/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11;1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h4-7,10,12H,3,8H2,1-2H3;2-5H,1H3;3-6H,1-2H2
InChIKeyGEKKSXRRCGSKST-UHFFFAOYSA-N
MW527.06 g/mol
LogP1.73
Rot. Bonds8

About 2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol

2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol (PubChem CID 158231290) has the molecular formula C21H31ClO9S2 and a molecular weight of 527.06 g/mol. Its IUPAC name is 2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol.

Molecular Properties

Compound Name2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
PubChem CID158231290
Molecular FormulaC21H31ClO9S2
Molecular Weight527.06 g/mol
Exact Mass526.11
IUPAC Name2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
SMILESCCC(O)COS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.OCC(O)CO
InChIInChI=1S/C11H16O4S.C7H7ClO2S.C3H8O3/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11;1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h4-7,10,12H,3,8H2,1-2H3;2-5H,1H3;3-6H,1-2H2
InChIKeyGEKKSXRRCGSKST-UHFFFAOYSA-N
XLogP1.73
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.06
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
(3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride
CID 160912579
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(Z)-2-hydroxy-5-trimethylsilylpent-4-enyl] 4-methylbenzenesulfonate
CID 11012898
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol?
The IUPAC name of 2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol (CID 158231290) is 2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol.
What is the SMILES notation for 2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol?
The canonical SMILES for 2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol is CCC(O)COS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.OCC(O)CO.
What is the InChIKey of 2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol?
The InChIKey is GEKKSXRRCGSKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S.C7H7ClO2S.C3H8O3/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11;1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h4-7,10,12H,3,8H2,1-2H3;2-5H,1H3;3-6H,1-2H2.
What are the key properties of 2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol?
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol has a molecular weight of 527.06 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol is sourced from PubChem (CID 158231290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).