9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate

C30H21ClF3NO3S — CID 175543587

IUPAC9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=Cc1ccccc1-c1c(Cl)c(S)cc(C(F)(F)F)c1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H21ClF3NO3S/c31-28-26(39)13-25(30(32,33)34)23(27(28)18-8-2-1-7-17(18)15-36)14-35-29(37)38-16-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h1-13,15,24,39H,14,16H2,(H,35,37)
InChIKeyYFKSKWDOWTXLKI-UHFFFAOYSA-N
MW568.02 g/mol
LogP8.17
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 175543587) has the molecular formula C30H21ClF3NO3S and a molecular weight of 568.02 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID175543587
Molecular FormulaC30H21ClF3NO3S
Molecular Weight568.02 g/mol
Exact Mass567.09
IUPAC Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=Cc1ccccc1-c1c(Cl)c(S)cc(C(F)(F)F)c1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H21ClF3NO3S/c31-28-26(39)13-25(30(32,33)34)23(27(28)18-8-2-1-7-17(18)15-36)14-35-29(37)38-16-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h1-13,15,24,39H,14,16H2,(H,35,37)
InChIKeyYFKSKWDOWTXLKI-UHFFFAOYSA-N
XLogP8.17
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.02
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129098410
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
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9H-fluoren-9-ylmethyl N-(2-formylanilino)carbamate
CID 90927729
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-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate
CID 170460629
9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate
CID 175250368
9H-fluoren-9-ylmethyl N-[3-(2-sulfanylphenyl)prop-2-enyl]carbamate
CID 169468944
9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129079197
9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
CID 129078876
9H-fluoren-9-ylmethyl N-[3-(4-chloro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834057
3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882128
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate (CID 175543587) is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate is O=Cc1ccccc1-c1c(Cl)c(S)cc(C(F)(F)F)c1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is YFKSKWDOWTXLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3NO3S/c31-28-26(39)13-25(30(32,33)34)23(27(28)18-8-2-1-7-17(18)15-36)14-35-29(37)38-16-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h1-13,15,24,39H,14,16H2,(H,35,37).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 568.02 g/mol, XLogP of 8.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 175543587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).