2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid

C16H13FN2O4S — CID 70170629

IUPAC2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid
SMILESO=C(O)Cn1nc(S(=O)(=O)Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C16H13FN2O4S/c17-12-6-7-13-14(8-12)19(9-15(20)21)18-16(13)24(22,23)10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21)
InChIKeyVRFVVJWSRJQPCD-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.23
Rot. Bonds5

About 2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid

2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid (PubChem CID 70170629) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid
PubChem CID70170629
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid
SMILESO=C(O)Cn1nc(S(=O)(=O)Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C16H13FN2O4S/c17-12-6-7-13-14(8-12)19(9-15(20)21)18-16(13)24(22,23)10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21)
InChIKeyVRFVVJWSRJQPCD-UHFFFAOYSA-N
XLogP2.23
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid?
The IUPAC name of 2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid (CID 70170629) is 2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid is O=C(O)Cn1nc(S(=O)(=O)Cc2ccccc2)c2ccc(F)cc21.
What is the InChIKey of 2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid?
The InChIKey is VRFVVJWSRJQPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c17-12-6-7-13-14(8-12)19(9-15(20)21)18-16(13)24(22,23)10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21).
What are the key properties of 2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid?
2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid has a molecular weight of 348.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonyl-6-fluoroindazol-1-yl)acetic acid is sourced from PubChem (CID 70170629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).