[2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid

C9H11NO5S — CID 89479786

IUPAC[2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid
SMILESCS(=O)(=O)N(C(=O)O)c1ccccc1CO
InChIInChI=1S/C9H11NO5S/c1-16(14,15)10(9(12)13)8-5-3-2-4-7(8)6-11/h2-5,11H,6H2,1H3,(H,12,13)
InChIKeyKBCACBXKKTXGJJ-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.62
Rot. Bonds3

About [2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid

[2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid (PubChem CID 89479786) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is [2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid.

Molecular Properties

Compound Name[2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid
PubChem CID89479786
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name[2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid
SMILESCS(=O)(=O)N(C(=O)O)c1ccccc1CO
InChIInChI=1S/C9H11NO5S/c1-16(14,15)10(9(12)13)8-5-3-2-4-7(8)6-11/h2-5,11H,6H2,1H3,(H,12,13)
InChIKeyKBCACBXKKTXGJJ-UHFFFAOYSA-N
XLogP0.62
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid?
The IUPAC name of [2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid (CID 89479786) is [2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid.
What is the SMILES notation for [2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid?
The canonical SMILES for [2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid is CS(=O)(=O)N(C(=O)O)c1ccccc1CO.
What is the InChIKey of [2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid?
The InChIKey is KBCACBXKKTXGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-16(14,15)10(9(12)13)8-5-3-2-4-7(8)6-11/h2-5,11H,6H2,1H3,(H,12,13).
What are the key properties of [2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid?
[2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid has a molecular weight of 245.26 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid is sourced from PubChem (CID 89479786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).