9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate

C31H24F3NO3S — CID 129098410

IUPAC9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1cc(C(F)(F)F)cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Sc1ccccc1C=O
InChIInChI=1S/C31H24F3NO3S/c1-19-14-22(31(32,33)34)15-21(29(19)39-28-13-7-2-8-20(28)17-36)16-35-30(37)38-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h2-15,17,27H,16,18H2,1H3,(H,35,37)
InChIKeyUWANGYYOVXIVMD-UHFFFAOYSA-N
MW547.60 g/mol
LogP8.02
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 129098410) has the molecular formula C31H24F3NO3S and a molecular weight of 547.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID129098410
Molecular FormulaC31H24F3NO3S
Molecular Weight547.60 g/mol
Exact Mass547.14
IUPAC Name9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1cc(C(F)(F)F)cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Sc1ccccc1C=O
InChIInChI=1S/C31H24F3NO3S/c1-19-14-22(31(32,33)34)15-21(29(19)39-28-13-7-2-8-20(28)17-36)16-35-30(37)38-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h2-15,17,27H,16,18H2,1H3,(H,35,37)
InChIKeyUWANGYYOVXIVMD-UHFFFAOYSA-N
XLogP8.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
CID 129078876
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129078963
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate
CID 129078988
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079178
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079419
9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 145301749
9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate
CID 175543587
9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate
CID 175250368
9H-fluoren-9-ylmethyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170835049
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate
CID 129079536
9H-fluoren-9-ylmethyl N-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470525
9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129078947

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 129098410) is 9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate is Cc1cc(C(F)(F)F)cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Sc1ccccc1C=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is UWANGYYOVXIVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO3S/c1-19-14-22(31(32,33)34)15-21(29(19)39-28-13-7-2-8-20(28)17-36)16-35-30(37)38-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h2-15,17,27H,16,18H2,1H3,(H,35,37).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 547.60 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 129098410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).