5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene

C18H18F3NO3S — CID 70223624

IUPAC5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene
SMILESO=S(O)NC1CCc2cc(Cc3cc(CO)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C18H18F3NO3S/c19-18(20,21)15-8-12(6-13(9-15)10-23)5-11-1-3-16-14(7-11)2-4-17(16)22-26(24)25/h1,3,6-9,17,22-23H,2,4-5,10H2,(H,24,25)
InChIKeyOFBXEWHXVQOSHL-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.50
Rot. Bonds5

About 5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene

5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene (PubChem CID 70223624) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene
PubChem CID70223624
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene
SMILESO=S(O)NC1CCc2cc(Cc3cc(CO)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C18H18F3NO3S/c19-18(20,21)15-8-12(6-13(9-15)10-23)5-11-1-3-16-14(7-11)2-4-17(16)22-26(24)25/h1,3,6-9,17,22-23H,2,4-5,10H2,(H,24,25)
InChIKeyOFBXEWHXVQOSHL-UHFFFAOYSA-N
XLogP3.50
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene?
The IUPAC name of 5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene (CID 70223624) is 5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene is O=S(O)NC1CCc2cc(Cc3cc(CO)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene?
The InChIKey is OFBXEWHXVQOSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c19-18(20,21)15-8-12(6-13(9-15)10-23)5-11-1-3-16-14(7-11)2-4-17(16)22-26(24)25/h1,3,6-9,17,22-23H,2,4-5,10H2,(H,24,25).
What are the key properties of 5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene?
5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene has a molecular weight of 385.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(sulfinoamino)-2,3-dihydro-1H-indene is sourced from PubChem (CID 70223624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).