2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C18H15BrF3NO7S — CID 161191319

IUPAC2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(Nc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1Br)OCc1ccccc1
InChIInChI=1S/C18H15BrF3NO7S/c19-13-8-12(16(24)30-15(18(20,21)22)10-31(26,27)28)6-7-14(13)23-17(25)29-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,23,25)(H,26,27,28)
InChIKeyJLIWQXADHINJDQ-UHFFFAOYSA-N
MW526.28 g/mol
LogP4.17
Rot. Bonds7

About 2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 161191319) has the molecular formula C18H15BrF3NO7S and a molecular weight of 526.28 g/mol. Its IUPAC name is 2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID161191319
Molecular FormulaC18H15BrF3NO7S
Molecular Weight526.28 g/mol
Exact Mass524.97
IUPAC Name2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(Nc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1Br)OCc1ccccc1
InChIInChI=1S/C18H15BrF3NO7S/c19-13-8-12(16(24)30-15(18(20,21)22)10-31(26,27)28)6-7-14(13)23-17(25)29-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,23,25)(H,26,27,28)
InChIKeyJLIWQXADHINJDQ-UHFFFAOYSA-N
XLogP4.17
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.28
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-bromophenyl)carbamate
CID 4935706
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid
CID 167388487
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043
2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061713
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid
CID 159190488
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 98005835

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 161191319) is 2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is O=C(Nc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1Br)OCc1ccccc1.
What is the InChIKey of 2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is JLIWQXADHINJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO7S/c19-13-8-12(16(24)30-15(18(20,21)22)10-31(26,27)28)6-7-14(13)23-17(25)29-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,23,25)(H,26,27,28).
What are the key properties of 2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 526.28 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 161191319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).