2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate

C19H19ClO4S — CID 102007850

IUPAC2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate
SMILESC#CC(CCc1ccccc1)OCCOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClO4S/c1-2-18(11-8-16-6-4-3-5-7-16)23-14-15-24-25(21,22)19-12-9-17(20)10-13-19/h1,3-7,9-10,12-13,18H,8,11,14-15H2
InChIKeyLVPDFUNHRLDQKZ-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.70
Rot. Bonds9

About 2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate

2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate (PubChem CID 102007850) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate
PubChem CID102007850
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate
SMILESC#CC(CCc1ccccc1)OCCOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClO4S/c1-2-18(11-8-16-6-4-3-5-7-16)23-14-15-24-25(21,22)19-12-9-17(20)10-13-19/h1,3-7,9-10,12-13,18H,8,11,14-15H2
InChIKeyLVPDFUNHRLDQKZ-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.70
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

2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
2-bromoethyl 4-chlorobenzenesulfonate
CID 23272216
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-cyanoethyl 4-chlorobenzenesulfonate
CID 141412336
1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 7325620
5-phenylpent-1-yn-3-yl acetate
CID 10035749
4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 58129247
1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
CID 138982909
2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
N-[(2R)-butan-2-yl]-4-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 67367150
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137

Frequently Asked Questions

What is the IUPAC name of 2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate?
The IUPAC name of 2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate (CID 102007850) is 2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate is C#CC(CCc1ccccc1)OCCOS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate?
The InChIKey is LVPDFUNHRLDQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4S/c1-2-18(11-8-16-6-4-3-5-7-16)23-14-15-24-25(21,22)19-12-9-17(20)10-13-19/h1,3-7,9-10,12-13,18H,8,11,14-15H2.
What are the key properties of 2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate?
2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate has a molecular weight of 378.88 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 102007850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).