1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea

C16H14ClF5N2O2S — CID 126667715

About 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea

1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea (PubChem CID 126667715) has the molecular formula C16H14ClF5N2O2S and a molecular weight of 428.81 g/mol. Its IUPAC name is 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
• PubChem CID: 126667715
• Molecular Formula: C16H14ClF5N2O2S
• Molecular Weight: 428.81 g/mol
• Exact Mass: 428.04
• IUPAC Name: 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
• SMILES: O=C(Nc1cc(S(F)(F)(F)(F)F)ccc1Cl)NC1c2ccccc2CC1O
• InChI: InChI=1S/C16H14ClF5N2O2S/c17-12-6-5-10(27(18,19,20,21)22)8-13(12)23-16(26)24-15-11-4-2-1-3-9(11)7-14(15)25/h1-6,8,14-15,25H,7H2,(H2,23,24,26)
• InChIKey: GAXFBMQMSMYMEN-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.81
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea?

The IUPAC name of 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea (CID 126667715) is 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea.

What is the SMILES notation for 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea?

The canonical SMILES for 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea is O=C(Nc1cc(S(F)(F)(F)(F)F)ccc1Cl)NC1c2ccccc2CC1O.

What is the InChIKey of 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea?

The InChIKey is GAXFBMQMSMYMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF5N2O2S/c17-12-6-5-10(27(18,19,20,21)22)8-13(12)23-16(26)24-15-11-4-2-1-3-9(11)7-14(15)25/h1-6,8,14-15,25H,7H2,(H2,23,24,26).

What are the key properties of 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea?

1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea has a molecular weight of 428.81 g/mol, XLogP of 5.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea is sourced from PubChem (CID 126667715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).