2-(3-hydroxyphenyl)sulfonylethylcarbamic acid

C9H11NO5S — CID 139485959

IUPAC2-(3-hydroxyphenyl)sulfonylethylcarbamic acid
SMILESO=C(O)NCCS(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C9H11NO5S/c11-7-2-1-3-8(6-7)16(14,15)5-4-10-9(12)13/h1-3,6,10-11H,4-5H2,(H,12,13)
InChIKeyZJDWJJVACZKTGD-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.43
Rot. Bonds4

About 2-(3-hydroxyphenyl)sulfonylethylcarbamic acid

2-(3-hydroxyphenyl)sulfonylethylcarbamic acid (PubChem CID 139485959) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)sulfonylethylcarbamic acid.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)sulfonylethylcarbamic acid
PubChem CID139485959
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name2-(3-hydroxyphenyl)sulfonylethylcarbamic acid
SMILESO=C(O)NCCS(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C9H11NO5S/c11-7-2-1-3-8(6-7)16(14,15)5-4-10-9(12)13/h1-3,6,10-11H,4-5H2,(H,12,13)
InChIKeyZJDWJJVACZKTGD-UHFFFAOYSA-N
XLogP0.43
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)sulfonylethylcarbamic acid?
The IUPAC name of 2-(3-hydroxyphenyl)sulfonylethylcarbamic acid (CID 139485959) is 2-(3-hydroxyphenyl)sulfonylethylcarbamic acid.
What is the SMILES notation for 2-(3-hydroxyphenyl)sulfonylethylcarbamic acid?
The canonical SMILES for 2-(3-hydroxyphenyl)sulfonylethylcarbamic acid is O=C(O)NCCS(=O)(=O)c1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)sulfonylethylcarbamic acid?
The InChIKey is ZJDWJJVACZKTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c11-7-2-1-3-8(6-7)16(14,15)5-4-10-9(12)13/h1-3,6,10-11H,4-5H2,(H,12,13).
What are the key properties of 2-(3-hydroxyphenyl)sulfonylethylcarbamic acid?
2-(3-hydroxyphenyl)sulfonylethylcarbamic acid has a molecular weight of 245.26 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)sulfonylethylcarbamic acid is sourced from PubChem (CID 139485959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).