2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid

C15H17FN2O3S2 — CID 142692179

IUPAC2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1[nH]nc2c1CSCC2Cc1cccc(F)c1
InChIInChI=1S/C15H17FN2O3S2/c16-12-3-1-2-10(7-12)6-11-8-22-9-13-14(17-18-15(11)13)4-5-23(19,20)21/h1-3,7,11H,4-6,8-9H2,(H,17,18)(H,19,20,21)
InChIKeySWAROHOWLJLJHJ-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.55
Rot. Bonds5

About 2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid

2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid (PubChem CID 142692179) has the molecular formula C15H17FN2O3S2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid
PubChem CID142692179
Molecular FormulaC15H17FN2O3S2
Molecular Weight356.44 g/mol
Exact Mass356.07
IUPAC Name2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1[nH]nc2c1CSCC2Cc1cccc(F)c1
InChIInChI=1S/C15H17FN2O3S2/c16-12-3-1-2-10(7-12)6-11-8-22-9-13-14(17-18-15(11)13)4-5-23(19,20)21/h1-3,7,11H,4-6,8-9H2,(H,17,18)(H,19,20,21)
InChIKeySWAROHOWLJLJHJ-UHFFFAOYSA-N
XLogP2.55
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid
CID 87590482
2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
CID 142694776
(E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide
CID 143305836
N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide
CID 91028752
3-chloro-4-[(3-fluorophenyl)methyl]thiolane
CID 83190405
(3R)-3-[(3-fluorophenyl)methyl]piperidin-2-one
CID 124592992
2-(3-fluorophenyl)ethanesulfonyl chloride
CID 2759097
N-[(3-fluorophenyl)methylsulfonyl]azetidine-3-carboxamide
CID 141198076
3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid
CID 115038716
(E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide
CID 143305739
5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine
CID 100786197
(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
CID 87636272

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid (CID 142692179) is 2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid is O=S(=O)(O)CCc1[nH]nc2c1CSCC2Cc1cccc(F)c1.
What is the InChIKey of 2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid?
The InChIKey is SWAROHOWLJLJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S2/c16-12-3-1-2-10(7-12)6-11-8-22-9-13-14(17-18-15(11)13)4-5-23(19,20)21/h1-3,7,11H,4-6,8-9H2,(H,17,18)(H,19,20,21).
What are the key properties of 2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid?
2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid has a molecular weight of 356.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 142692179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).