4-but-2-ynoxybenzenesulfonyl chloride

C10H9ClO3S — CID 11195928

IUPAC4-but-2-ynoxybenzenesulfonyl chloride
SMILESCC#CCOc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H9ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,8H2,1H3
InChIKeyIWFKCOJELFXLKZ-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.02
Rot. Bonds3

About 4-but-2-ynoxybenzenesulfonyl chloride

4-but-2-ynoxybenzenesulfonyl chloride (PubChem CID 11195928) has the molecular formula C10H9ClO3S and a molecular weight of 244.70 g/mol. Its IUPAC name is 4-but-2-ynoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-but-2-ynoxybenzenesulfonyl chloride
PubChem CID11195928
Molecular FormulaC10H9ClO3S
Molecular Weight244.70 g/mol
Exact Mass244.00
IUPAC Name4-but-2-ynoxybenzenesulfonyl chloride
SMILESCC#CCOc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H9ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,8H2,1H3
InChIKeyIWFKCOJELFXLKZ-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-but-2-ynoxy-4-chlorobenzene
CID 64765646
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate
CID 161365919
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol
CID 25138255
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
4-(4-chlorosulfonylphenoxy)benzenesulfonyl chloride
CID 8484
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980
5-but-2-ynoxypyridine-2-carboxylate
CID 86728160
4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 87522161
1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene
CID 146504467

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxybenzenesulfonyl chloride?
The IUPAC name of 4-but-2-ynoxybenzenesulfonyl chloride (CID 11195928) is 4-but-2-ynoxybenzenesulfonyl chloride.
What is the SMILES notation for 4-but-2-ynoxybenzenesulfonyl chloride?
The canonical SMILES for 4-but-2-ynoxybenzenesulfonyl chloride is CC#CCOc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-but-2-ynoxybenzenesulfonyl chloride?
The InChIKey is IWFKCOJELFXLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,8H2,1H3.
What are the key properties of 4-but-2-ynoxybenzenesulfonyl chloride?
4-but-2-ynoxybenzenesulfonyl chloride has a molecular weight of 244.70 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxybenzenesulfonyl chloride is sourced from PubChem (CID 11195928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).