2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate

C22H26FNO5S — CID 70152356

IUPAC2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate
SMILESCCCCCCC#CC(Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(F)cc1.O
InChIInChI=1S/C22H24FNO4S.H2O/c1-2-3-4-5-6-7-14-22(21(25)26,16-18-9-8-15-24-17-18)29(27,28)20-12-10-19(23)11-13-20;/h8-13,15,17H,2-6,16H2,1H3,(H,25,26);1H2
InChIKeyAGXRZQYJCDVPJQ-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.21
Rot. Bonds9

About 2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate

2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate (PubChem CID 70152356) has the molecular formula C22H26FNO5S and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate
PubChem CID70152356
Molecular FormulaC22H26FNO5S
Molecular Weight435.52 g/mol
Exact Mass435.15
IUPAC Name2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate
SMILESCCCCCCC#CC(Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(F)cc1.O
InChIInChI=1S/C22H24FNO4S.H2O/c1-2-3-4-5-6-7-14-22(21(25)26,16-18-9-8-15-24-17-18)29(27,28)20-12-10-19(23)11-13-20;/h8-13,15,17H,2-6,16H2,1H3,(H,25,26);1H2
InChIKeyAGXRZQYJCDVPJQ-UHFFFAOYSA-N
XLogP3.21
TPSA115.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid
CID 70151389
2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid
CID 150524208
1,1-bis(4-fluorophenyl)-2-pyridin-3-ylethanol
CID 23036417
1-pyridin-3-yldecan-2-one
CID 62621024
2-(pyridin-3-ylmethyl)decanoic acid
CID 139906177
3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid
CID 160955841
3-[1-(4-fluorophenyl)-1,2-dipyridin-3-ylethyl]pyridine
CID 67011551
2-hept-1-ynyl-2-phenylpropanedioic acid
CID 166475605
4-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
2-[(4-fluorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 112993090
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate (CID 70152356) is 2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate is CCCCCCC#CC(Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(F)cc1.O.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate?
The InChIKey is AGXRZQYJCDVPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S.H2O/c1-2-3-4-5-6-7-14-22(21(25)26,16-18-9-8-15-24-17-18)29(27,28)20-12-10-19(23)11-13-20;/h8-13,15,17H,2-6,16H2,1H3,(H,25,26);1H2.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate?
2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate has a molecular weight of 435.52 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate is sourced from PubChem (CID 70152356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).