4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one

C17H26O5S2 — CID 18547942

IUPAC4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one
SMILESCCCCC(=O)C[S+]1CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H19O2S.C7H8O3S/c1-2-3-4-10(11)9-13-7-5-12-6-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNEDBSBARSLUMGL-UHFFFAOYSA-M
MW374.52 g/mol
LogP2.29
Rot. Bonds6

About 4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one

4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one (PubChem CID 18547942) has the molecular formula C17H26O5S2 and a molecular weight of 374.52 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one
PubChem CID18547942
Molecular FormulaC17H26O5S2
Molecular Weight374.52 g/mol
Exact Mass374.12
IUPAC Name4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one
SMILESCCCCC(=O)C[S+]1CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H19O2S.C7H8O3S/c1-2-3-4-10(11)9-13-7-5-12-6-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNEDBSBARSLUMGL-UHFFFAOYSA-M
XLogP2.29
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one?
The IUPAC name of 4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one (CID 18547942) is 4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one.
What is the SMILES notation for 4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one?
The canonical SMILES for 4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one is CCCCC(=O)C[S+]1CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one?
The InChIKey is NEDBSBARSLUMGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19O2S.C7H8O3S/c1-2-3-4-10(11)9-13-7-5-12-6-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one?
4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one has a molecular weight of 374.52 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one is sourced from PubChem (CID 18547942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).