2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid

C15H10FNO2S — CID 142775753

IUPAC2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C15H10FNO2S/c16-9-5-6-12-11(7-9)14(8-17-12)20-13-4-2-1-3-10(13)15(18)19/h1-8,17H,(H,18,19)
InChIKeyKKIIZVGPLHCLMT-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.16
Rot. Bonds3

About 2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid

2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid (PubChem CID 142775753) has the molecular formula C15H10FNO2S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid
PubChem CID142775753
Molecular FormulaC15H10FNO2S
Molecular Weight287.31 g/mol
Exact Mass287.04
IUPAC Name2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C15H10FNO2S/c16-9-5-6-12-11(7-9)14(8-17-12)20-13-4-2-1-3-10(13)15(18)19/h1-8,17H,(H,18,19)
InChIKeyKKIIZVGPLHCLMT-UHFFFAOYSA-N
XLogP4.16
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

US20240002339, Example 14
CID 171034129
2-(4-Fluoro-indole-1-sulfonyl)-benzoic acid
CID 44393638
3-(1H-indol-5-yl)benzoic Acid
CID 4135877
4-(1H-indol-5-yl)benzoic Acid
CID 4135872
3-(1H-indol-6-ylmethyl)benzoic acid
CID 46882002
US20240002339, Example 67
CID 170655476
US20240002339, Example 34
CID 171034145
US20240002339, Example 40
CID 171034149
US20240002339, Example 46
CID 171034155
5-fluoro-1H-indole-3-carboxylic acid
CID 17750930
6-fluoro-1H-indole-5-carboxylic acid
CID 11492033
5-fluoro-1H-indole-7-carboxylic acid
CID 11693994

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid (CID 142775753) is 2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid is O=C(O)c1ccccc1Sc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid?
The InChIKey is KKIIZVGPLHCLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2S/c16-9-5-6-12-11(7-9)14(8-17-12)20-13-4-2-1-3-10(13)15(18)19/h1-8,17H,(H,18,19).
What are the key properties of 2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid?
2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid has a molecular weight of 287.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 142775753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).