tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane

C20H27ClFNO3S — CID 156874693

IUPACtert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane
SMILESCC.CC(C)(C)OC(=O)c1ccc(OSF)cc1.Cc1ccc(N)cc1Cl
InChIInChI=1S/C11H13FO3S.C7H8ClN.C2H6/c1-11(2,3)14-10(13)8-4-6-9(7-5-8)15-16-12;1-5-2-3-6(9)4-7(5)8;1-2/h4-7H,1-3H3;2-4H,9H2,1H3;1-2H3
InChIKeyDHKHUHBXBADRAY-UHFFFAOYSA-N
MW415.96 g/mol
LogP6.81
Rot. Bonds3

About tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane

tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane (PubChem CID 156874693) has the molecular formula C20H27ClFNO3S and a molecular weight of 415.96 g/mol. Its IUPAC name is tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane.

Molecular Properties

Compound Nametert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane
PubChem CID156874693
Molecular FormulaC20H27ClFNO3S
Molecular Weight415.96 g/mol
Exact Mass415.14
IUPAC Nametert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane
SMILESCC.CC(C)(C)OC(=O)c1ccc(OSF)cc1.Cc1ccc(N)cc1Cl
InChIInChI=1S/C11H13FO3S.C7H8ClN.C2H6/c1-11(2,3)14-10(13)8-4-6-9(7-5-8)15-16-12;1-5-2-3-6(9)4-7(5)8;1-2/h4-7H,1-3H3;2-4H,9H2,1H3;1-2H3
InChIKeyDHKHUHBXBADRAY-UHFFFAOYSA-N
XLogP6.81
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 70440346
(4-amino-2-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
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ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate
CID 122381415
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate
CID 159494667
ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
CID 513084
tert-butyl (3S,4S)-4-(4-amino-2-chlorophenoxy)-3-fluoropiperidine-1-carboxylate
CID 86704517
3-chloro-4-methylbenzamide;ethane
CID 162191867
tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate
CID 178183523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane?
The IUPAC name of tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane (CID 156874693) is tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane.
What is the SMILES notation for tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane?
The canonical SMILES for tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane is CC.CC(C)(C)OC(=O)c1ccc(OSF)cc1.Cc1ccc(N)cc1Cl.
What is the InChIKey of tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane?
The InChIKey is DHKHUHBXBADRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S.C7H8ClN.C2H6/c1-11(2,3)14-10(13)8-4-6-9(7-5-8)15-16-12;1-5-2-3-6(9)4-7(5)8;1-2/h4-7H,1-3H3;2-4H,9H2,1H3;1-2H3.
What are the key properties of tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane?
tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane has a molecular weight of 415.96 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluorosulfanyloxybenzoate;3-chloro-4-methylaniline;ethane is sourced from PubChem (CID 156874693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).