[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid

C12H9BrFNO4S2 — CID 130344935

IUPAC[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(S(=O)(=O)c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C12H9BrFNO4S2/c13-9-5-8(2-3-10(9)14)21(18,19)11-4-1-7(20-11)6-15-12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyKVZCQDSVAMUTMB-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.25
Rot. Bonds4

About [5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid

[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344935) has the molecular formula C12H9BrFNO4S2 and a molecular weight of 394.24 g/mol. Its IUPAC name is [5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid
PubChem CID130344935
Molecular FormulaC12H9BrFNO4S2
Molecular Weight394.24 g/mol
Exact Mass392.91
IUPAC Name[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(S(=O)(=O)c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C12H9BrFNO4S2/c13-9-5-8(2-3-10(9)14)21(18,19)11-4-1-7(20-11)6-15-12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyKVZCQDSVAMUTMB-UHFFFAOYSA-N
XLogP3.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid (CID 130344935) is [5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid is O=C(O)NCc1ccc(S(=O)(=O)c2ccc(F)c(Br)c2)s1.
What is the InChIKey of [5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
The InChIKey is KVZCQDSVAMUTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO4S2/c13-9-5-8(2-3-10(9)14)21(18,19)11-4-1-7(20-11)6-15-12(16)17/h1-5,15H,6H2,(H,16,17).
What are the key properties of [5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid?
[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid has a molecular weight of 394.24 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).