4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate

C19H20O4S — CID 58361962

IUPAC4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(COCC#CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20O4S/c1-16-5-9-18(10-6-16)15-22-13-3-4-14-23-24(20,21)19-11-7-17(2)8-12-19/h5-12H,13-15H2,1-2H3
InChIKeyACMYABCMBFHAAE-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.23
Rot. Bonds6

About 4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate

4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate (PubChem CID 58361962) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate
PubChem CID58361962
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(COCC#CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20O4S/c1-16-5-9-18(10-6-16)15-22-13-3-4-14-23-24(20,21)19-11-7-17(2)8-12-19/h5-12H,13-15H2,1-2H3
InChIKeyACMYABCMBFHAAE-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxybut-2-ynyl 4-methylbenzenesulfonate
CID 10610958
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 87060474
2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 24748954

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate (CID 58361962) is 4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate is Cc1ccc(COCC#CCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate?
The InChIKey is ACMYABCMBFHAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-16-5-9-18(10-6-16)15-22-13-3-4-14-23-24(20,21)19-11-7-17(2)8-12-19/h5-12H,13-15H2,1-2H3.
What are the key properties of 4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate?
4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate has a molecular weight of 344.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58361962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).