[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid

C12H16FNO4S — CID 174589000

IUPAC[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CS(=O)O)cc1F
InChIInChI=1S/C12H16FNO4S/c1-12(2,3)18-11(15)14-10-5-4-8(6-9(10)13)7-19(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyOBASRDCPWHZORT-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.89
Rot. Bonds3

About [3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid

[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid (PubChem CID 174589000) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is [3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
PubChem CID174589000
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CS(=O)O)cc1F
InChIInChI=1S/C12H16FNO4S/c1-12(2,3)18-11(15)14-10-5-4-8(6-9(10)13)7-19(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyOBASRDCPWHZORT-UHFFFAOYSA-N
XLogP2.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate
CID 169454209
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
tert-butyl N-[4-(3-acetamidoprop-1-enyl)-2-fluorophenyl]carbamate
CID 169466457
tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate
CID 170800686
tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate
CID 170479329
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate
CID 170474056

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid?
The IUPAC name of [3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid (CID 174589000) is [3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid.
What is the SMILES notation for [3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid?
The canonical SMILES for [3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid is CC(C)(C)OC(=O)Nc1ccc(CS(=O)O)cc1F.
What is the InChIKey of [3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid?
The InChIKey is OBASRDCPWHZORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-12(2,3)18-11(15)14-10-5-4-8(6-9(10)13)7-19(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of [3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid?
[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid has a molecular weight of 289.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid is sourced from PubChem (CID 174589000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).