2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid

C22H15Cl2NO5S2 — CID 22669905

IUPAC2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(Cl)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)c(Cl)c1
InChIInChI=1S/C22H15Cl2NO5S2/c23-17-9-14(31-12-21(26)27)10-18(24)22(17)30-13-6-7-19-16(8-13)20(11-25-19)32(28,29)15-4-2-1-3-5-15/h1-11,25H,12H2,(H,26,27)
InChIKeyMBURSBFYCBMOQY-UHFFFAOYSA-N
MW508.40 g/mol
LogP6.28
Rot. Bonds7

About 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid

2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid (PubChem CID 22669905) has the molecular formula C22H15Cl2NO5S2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid
PubChem CID22669905
Molecular FormulaC22H15Cl2NO5S2
Molecular Weight508.40 g/mol
Exact Mass506.98
IUPAC Name2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(Cl)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)c(Cl)c1
InChIInChI=1S/C22H15Cl2NO5S2/c23-17-9-14(31-12-21(26)27)10-18(24)22(17)30-13-6-7-19-16(8-13)20(11-25-19)32(28,29)15-4-2-1-3-5-15/h1-11,25H,12H2,(H,26,27)
InChIKeyMBURSBFYCBMOQY-UHFFFAOYSA-N
XLogP6.28
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid (CID 22669905) is 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid is O=C(O)CSc1cc(Cl)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)c(Cl)c1.
What is the InChIKey of 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid?
The InChIKey is MBURSBFYCBMOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO5S2/c23-17-9-14(31-12-21(26)27)10-18(24)22(17)30-13-6-7-19-16(8-13)20(11-25-19)32(28,29)15-4-2-1-3-5-15/h1-11,25H,12H2,(H,26,27).
What are the key properties of 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid?
2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid has a molecular weight of 508.40 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid is sourced from PubChem (CID 22669905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).