[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate

C16H26O4S — CID 87937085

IUPAC[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(C)C)C(CO)C(C)C)cc1
InChIInChI=1S/C16H26O4S/c1-11(2)15(10-17)16(12(3)4)20-21(18,19)14-8-6-13(5)7-9-14/h6-9,11-12,15-17H,10H2,1-5H3
InChIKeyCNFCEXPFOMQNDA-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.99
Rot. Bonds7

About [4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate

[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate (PubChem CID 87937085) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate
PubChem CID87937085
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(C)C)C(CO)C(C)C)cc1
InChIInChI=1S/C16H26O4S/c1-11(2)15(10-17)16(12(3)4)20-21(18,19)14-8-6-13(5)7-9-14/h6-9,11-12,15-17H,10H2,1-5H3
InChIKeyCNFCEXPFOMQNDA-UHFFFAOYSA-N
XLogP2.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
CID 88751491
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647
(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10014766
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate (CID 87937085) is [4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C(C)C)C(CO)C(C)C)cc1.
What is the InChIKey of [4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is CNFCEXPFOMQNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S/c1-11(2)15(10-17)16(12(3)4)20-21(18,19)14-8-6-13(5)7-9-14/h6-9,11-12,15-17H,10H2,1-5H3.
What are the key properties of [4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate?
[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 314.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87937085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).