(5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid

C14H22O6S — CID 71413836

IUPAC(5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid
SMILESCCC1(CO)COCOC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C7H14O3/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-7(3-8)4-9-6-10-5-7/h2-5H,1H3,(H,8,9,10);8H,2-6H2,1H3
InChIKeyLDGNGZHHEMUQAY-UHFFFAOYSA-N
MW318.39 g/mol
LogP1.62
Rot. Bonds3

About (5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid

(5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid (PubChem CID 71413836) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is (5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid
PubChem CID71413836
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name(5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid
SMILESCCC1(CO)COCOC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C7H14O3/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-7(3-8)4-9-6-10-5-7/h2-5H,1H3,(H,8,9,10);8H,2-6H2,1H3
InChIKeyLDGNGZHHEMUQAY-UHFFFAOYSA-N
XLogP1.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 122197608
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CID 158574203
bis(4-methylbenzenesulfonic acid);oxane
CID 173435913
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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid?
The IUPAC name of (5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid (CID 71413836) is (5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid.
What is the SMILES notation for (5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid?
The canonical SMILES for (5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid is CCC1(CO)COCOC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid?
The InChIKey is LDGNGZHHEMUQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C7H14O3/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-7(3-8)4-9-6-10-5-7/h2-5H,1H3,(H,8,9,10);8H,2-6H2,1H3.
What are the key properties of (5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid?
(5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid has a molecular weight of 318.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71413836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).