(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid

C15H15FN2O3S2 — CID 87590482

IUPAC(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid
SMILESO=S(=O)(O)/C=C/c1n[nH]c2c1CSCC2Cc1cccc(F)c1
InChIInChI=1S/C15H15FN2O3S2/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/h1-5,7,11H,6,8-9H2,(H,17,18)(H,19,20,21)/b5-4+
InChIKeyUHMOCUNGVFPLAP-SNAWJCMRSA-N
MW354.43 g/mol
LogP2.98
Rot. Bonds4

About (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid

(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid (PubChem CID 87590482) has the molecular formula C15H15FN2O3S2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid.

Molecular Properties

Compound Name(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid
PubChem CID87590482
Molecular FormulaC15H15FN2O3S2
Molecular Weight354.43 g/mol
Exact Mass354.05
IUPAC Name(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid
SMILESO=S(=O)(O)/C=C/c1n[nH]c2c1CSCC2Cc1cccc(F)c1
InChIInChI=1S/C15H15FN2O3S2/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/h1-5,7,11H,6,8-9H2,(H,17,18)(H,19,20,21)/b5-4+
InChIKeyUHMOCUNGVFPLAP-SNAWJCMRSA-N
XLogP2.98
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.98
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

2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
CID 142694776
2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid
CID 142692179
(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
CID 87636272
(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid
CID 87717009
(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
(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
(3R)-3-[(3-fluorophenyl)methyl]piperidin-2-one
CID 124592992
2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide
CID 66614816
3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid
CID 115038716
(E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide
CID 59457437

Frequently Asked Questions

What is the IUPAC name of (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid?
The IUPAC name of (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid (CID 87590482) is (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid.
What is the SMILES notation for (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid?
The canonical SMILES for (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid is O=S(=O)(O)/C=C/c1n[nH]c2c1CSCC2Cc1cccc(F)c1.
What is the InChIKey of (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid?
The InChIKey is UHMOCUNGVFPLAP-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H15FN2O3S2/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/h1-5,7,11H,6,8-9H2,(H,17,18)(H,19,20,21)/b5-4+.
What are the key properties of (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid?
(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid has a molecular weight of 354.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid is sourced from PubChem (CID 87590482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).