3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol

C15H19FO4S — CID 106728175

IUPAC3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C15H19FO4S/c1-15(2,3)21(18,19)10-9-20-13-7-6-12(5-4-8-17)14(16)11-13/h6-7,11,17H,8-10H2,1-3H3
InChIKeySUJZNIIHKBPTAU-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.76
Rot. Bonds4

About 3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol

3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol (PubChem CID 106728175) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol
PubChem CID106728175
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Name3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C15H19FO4S/c1-15(2,3)21(18,19)10-9-20-13-7-6-12(5-4-8-17)14(16)11-13/h6-7,11,17H,8-10H2,1-3H3
InChIKeySUJZNIIHKBPTAU-UHFFFAOYSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-4-(2-fluoroethoxy)phenyl]prop-2-yn-1-ol
CID 80695113
[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid
CID 106726786
3-[4-(2-butoxyethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65203245
3-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202424
4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide
CID 106724915
3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65369091
4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 65203197
2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene
CID 106728247
3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 82914917
3-[2-fluoro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348433
2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 65436088
3-[4-[(2,3-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202921

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol (CID 106728175) is 3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol is CC(C)(C)S(=O)(=O)CCOc1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is SUJZNIIHKBPTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-15(2,3)21(18,19)10-9-20-13-7-6-12(5-4-8-17)14(16)11-13/h6-7,11,17H,8-10H2,1-3H3.
What are the key properties of 3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol?
3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 314.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 106728175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).