sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate

C22H20ClNaO10S2 — CID 161365919

IUPACsodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate
SMILESCC(=O)OCC#CCOc1ccc(S(=O)(=O)Cl)cc1.O=S(=O)([O-])c1ccc(OCC#CCO)cc1.[Na+]
InChIInChI=1S/C12H11ClO5S.C10H10O5S.Na/c1-10(14)17-8-2-3-9-18-11-4-6-12(7-5-11)19(13,15)16;11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14;/h4-7H,8-9H2,1H3;3-6,11H,7-8H2,(H,12,13,14);/q;;+1/p-1
InChIKeyVPUPVCQFNQGKKR-UHFFFAOYSA-M
MW566.97 g/mol
LogP-1.47
Rot. Bonds7

About sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate

sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate (PubChem CID 161365919) has the molecular formula C22H20ClNaO10S2 and a molecular weight of 566.97 g/mol. Its IUPAC name is sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate.

Molecular Properties

Compound Namesodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate
PubChem CID161365919
Molecular FormulaC22H20ClNaO10S2
Molecular Weight566.97 g/mol
Exact Mass566.01
IUPAC Namesodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate
SMILESCC(=O)OCC#CCOc1ccc(S(=O)(=O)Cl)cc1.O=S(=O)([O-])c1ccc(OCC#CCO)cc1.[Na+]
InChIInChI=1S/C12H11ClO5S.C10H10O5S.Na/c1-10(14)17-8-2-3-9-18-11-4-6-12(7-5-11)19(13,15)16;11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14;/h4-7H,8-9H2,1H3;3-6,11H,7-8H2,(H,12,13,14);/q;;+1/p-1
InChIKeyVPUPVCQFNQGKKR-UHFFFAOYSA-M
XLogP-1.47
TPSA156.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.97
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid;4-[4-[[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]methyl]phenoxy]but-2-ynyl acetate
CID 162124789
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride
CID 71386289
2-(4-chlorosulfonylphenoxy)ethynyl acetate
CID 143157060
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate
CID 151914028
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
sodium 4-undecoxybenzenesulfonate
CID 139816425
sodium 4-but-2-enoxybenzenesulfonate
CID 141464024
4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride
CID 90949891
sodium 4-(11-carboxyundecoxy)benzenesulfonate
CID 154729596

Frequently Asked Questions

What is the IUPAC name of sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate?
The IUPAC name of sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate (CID 161365919) is sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate.
What is the SMILES notation for sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate?
The canonical SMILES for sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate is CC(=O)OCC#CCOc1ccc(S(=O)(=O)Cl)cc1.O=S(=O)([O-])c1ccc(OCC#CCO)cc1.[Na+].
What is the InChIKey of sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate?
The InChIKey is VPUPVCQFNQGKKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11ClO5S.C10H10O5S.Na/c1-10(14)17-8-2-3-9-18-11-4-6-12(7-5-11)19(13,15)16;11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14;/h4-7H,8-9H2,1H3;3-6,11H,7-8H2,(H,12,13,14);/q;;+1/p-1.
What are the key properties of sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate?
sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate has a molecular weight of 566.97 g/mol, XLogP of -1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate is sourced from PubChem (CID 161365919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).