3-(methoxymethoxy)prop-1-ynylsulfonylbenzene

C11H12O4S — CID 125475540

IUPAC3-(methoxymethoxy)prop-1-ynylsulfonylbenzene
SMILESCOCOCC#CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O4S/c1-14-10-15-8-5-9-16(12,13)11-6-3-2-4-7-11/h2-4,6-7H,8,10H2,1H3
InChIKeyOJJYRQPVHJJOST-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.04
Rot. Bonds4

About 3-(methoxymethoxy)prop-1-ynylsulfonylbenzene

3-(methoxymethoxy)prop-1-ynylsulfonylbenzene (PubChem CID 125475540) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-(methoxymethoxy)prop-1-ynylsulfonylbenzene.

Molecular Properties

Compound Name3-(methoxymethoxy)prop-1-ynylsulfonylbenzene
PubChem CID125475540
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name3-(methoxymethoxy)prop-1-ynylsulfonylbenzene
SMILESCOCOCC#CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O4S/c1-14-10-15-8-5-9-16(12,13)11-6-3-2-4-7-11/h2-4,6-7H,8,10H2,1H3
InChIKeyOJJYRQPVHJJOST-UHFFFAOYSA-N
XLogP1.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonyl)prop-2-ynoxymethylbenzene
CID 10902209
2-bromoethynylsulfonylbenzene
CID 10776733
but-2-ynyl benzenesulfonate
CID 18915655
but-2-ynyl benzenesulfonate
CID 158855722
benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate
CID 10808981
lithium;hydride;methoxymethylbenzene
CID 174456658
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene
CID 16724428
[(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene
CID 10903050
1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene
CID 100965229
1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene
CID 102424475
2-methoxyethylimino-methyl-oxo-phenyl-lambda6-sulfane
CID 10560548

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)prop-1-ynylsulfonylbenzene?
The IUPAC name of 3-(methoxymethoxy)prop-1-ynylsulfonylbenzene (CID 125475540) is 3-(methoxymethoxy)prop-1-ynylsulfonylbenzene.
What is the SMILES notation for 3-(methoxymethoxy)prop-1-ynylsulfonylbenzene?
The canonical SMILES for 3-(methoxymethoxy)prop-1-ynylsulfonylbenzene is COCOCC#CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(methoxymethoxy)prop-1-ynylsulfonylbenzene?
The InChIKey is OJJYRQPVHJJOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-14-10-15-8-5-9-16(12,13)11-6-3-2-4-7-11/h2-4,6-7H,8,10H2,1H3.
What are the key properties of 3-(methoxymethoxy)prop-1-ynylsulfonylbenzene?
3-(methoxymethoxy)prop-1-ynylsulfonylbenzene has a molecular weight of 240.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)prop-1-ynylsulfonylbenzene is sourced from PubChem (CID 125475540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).