2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate

C17H21O6S2- — CID 22644985

IUPAC2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)C(C(=O)[O-])C(C)(C)SCCO)cc1
InChIInChI=1S/C17H22O6S2/c1-4-5-11-23-13-6-8-14(9-7-13)25(21,22)15(16(19)20)17(2,3)24-12-10-18/h6-9,15,18H,10-12H2,1-3H3,(H,19,20)/p-1
InChIKeyMTJLOSVKKFKTTI-UHFFFAOYSA-M
MW385.48 g/mol
LogP0.49
Rot. Bonds9

About 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate

2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate (PubChem CID 22644985) has the molecular formula C17H21O6S2- and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate
PubChem CID22644985
Molecular FormulaC17H21O6S2-
Molecular Weight385.48 g/mol
Exact Mass385.08
IUPAC Name2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)C(C(=O)[O-])C(C)(C)SCCO)cc1
InChIInChI=1S/C17H22O6S2/c1-4-5-11-23-13-6-8-14(9-7-13)25(21,22)15(16(19)20)17(2,3)24-12-10-18/h6-9,15,18H,10-12H2,1-3H3,(H,19,20)/p-1
InChIKeyMTJLOSVKKFKTTI-UHFFFAOYSA-M
XLogP0.49
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate
CID 56985616
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
CID 11152965
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide
CID 87612234
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980
ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate
CID 11750539
2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide
CID 87612013

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate (CID 22644985) is 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate is CC#CCOc1ccc(S(=O)(=O)C(C(=O)[O-])C(C)(C)SCCO)cc1.
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate?
The InChIKey is MTJLOSVKKFKTTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22O6S2/c1-4-5-11-23-13-6-8-14(9-7-13)25(21,22)15(16(19)20)17(2,3)24-12-10-18/h6-9,15,18H,10-12H2,1-3H3,(H,19,20)/p-1.
What are the key properties of 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate?
2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate has a molecular weight of 385.48 g/mol, XLogP of 0.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 22644985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).