(1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate

C14H22O5S — CID 89152460

IUPAC(1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate
SMILESCCCC(C)(OS(=O)(=O)c1ccc(C)cc1)C(O)CO
InChIInChI=1S/C14H22O5S/c1-4-9-14(3,13(16)10-15)19-20(17,18)12-7-5-11(2)6-8-12/h5-8,13,15-16H,4,9-10H2,1-3H3
InChIKeyVVHBEMDRRASDBI-UHFFFAOYSA-N
MW302.39 g/mol
LogP1.61
Rot. Bonds7

About (1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate

(1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate (PubChem CID 89152460) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is (1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate
PubChem CID89152460
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name(1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate
SMILESCCCC(C)(OS(=O)(=O)c1ccc(C)cc1)C(O)CO
InChIInChI=1S/C14H22O5S/c1-4-9-14(3,13(16)10-15)19-20(17,18)12-7-5-11(2)6-8-12/h5-8,13,15-16H,4,9-10H2,1-3H3
InChIKeyVVHBEMDRRASDBI-UHFFFAOYSA-N
XLogP1.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.61
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

2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647
[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
CID 88751491
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
CID 89415026
[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 11727627
potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
CID 23699072

Frequently Asked Questions

What is the IUPAC name of (1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate (CID 89152460) is (1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate is CCCC(C)(OS(=O)(=O)c1ccc(C)cc1)C(O)CO.
What is the InChIKey of (1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate?
The InChIKey is VVHBEMDRRASDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c1-4-9-14(3,13(16)10-15)19-20(17,18)12-7-5-11(2)6-8-12/h5-8,13,15-16H,4,9-10H2,1-3H3.
What are the key properties of (1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate?
(1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate has a molecular weight of 302.39 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dihydroxy-3-methylhexan-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 89152460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).