1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate

C18H26O8S — CID 175190868

IUPAC1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)OC(C)OC(C)OCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O8S/c1-6-18(19)26-16(5)25-15(4)24-14(3)22-11-12-23-27(20,21)17-9-7-13(2)8-10-17/h6-10,14-16H,1,11-12H2,2-5H3
InChIKeyZRFXWGVDEGRZHM-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.52
Rot. Bonds12

About 1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate

1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate (PubChem CID 175190868) has the molecular formula C18H26O8S and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
PubChem CID175190868
Molecular FormulaC18H26O8S
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)OC(C)OC(C)OCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O8S/c1-6-18(19)26-16(5)25-15(4)24-14(3)22-11-12-23-27(20,21)17-9-7-13(2)8-10-17/h6-10,14-16H,1,11-12H2,2-5H3
InChIKeyZRFXWGVDEGRZHM-UHFFFAOYSA-N
XLogP2.52
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate
CID 175182985
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
2-hydroxyethyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonyloxyethyl prop-2-enoate
CID 86759870
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate?
The IUPAC name of 1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate (CID 175190868) is 1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate?
The canonical SMILES for 1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate is C=CC(=O)OC(C)OC(C)OC(C)OCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate?
The InChIKey is ZRFXWGVDEGRZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8S/c1-6-18(19)26-16(5)25-15(4)24-14(3)22-11-12-23-27(20,21)17-9-7-13(2)8-10-17/h6-10,14-16H,1,11-12H2,2-5H3.
What are the key properties of 1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate?
1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate has a molecular weight of 402.47 g/mol, XLogP of 2.52, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 175190868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).