2-(hydroxymethyl)-6-phenylbenzenesulfonic acid

C13H12O4S — CID 20561624

IUPAC2-(hydroxymethyl)-6-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1c(CO)cccc1-c1ccccc1
InChIInChI=1S/C13H12O4S/c14-9-11-7-4-8-12(13(11)18(15,16)17)10-5-2-1-3-6-10/h1-8,14H,9H2,(H,15,16,17)
InChIKeyRVQYQHCBOQRIIX-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.09
Rot. Bonds3

About 2-(hydroxymethyl)-6-phenylbenzenesulfonic acid

2-(hydroxymethyl)-6-phenylbenzenesulfonic acid (PubChem CID 20561624) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-phenylbenzenesulfonic acid
PubChem CID20561624
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name2-(hydroxymethyl)-6-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1c(CO)cccc1-c1ccccc1
InChIInChI=1S/C13H12O4S/c14-9-11-7-4-8-12(13(11)18(15,16)17)10-5-2-1-3-6-10/h1-8,14H,9H2,(H,15,16,17)
InChIKeyRVQYQHCBOQRIIX-UHFFFAOYSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-phenylbenzenesulfonic acid
CID 19033639
2-methyl-6-phenylbenzenesulfonic acid
CID 23031918
3-hydroxy-6-phenylbenzene-1,2-disulfonic acid
CID 21278689
2-(bromomethyl)-6-phenylbenzenesulfonamide
CID 19783178
2,6-bis(4-chlorophenyl)benzenesulfonic acid
CID 174866893
methanesulfonic acid;2-(2-phenylphenyl)ethanol
CID 87871544
azulene-1-sulfonic acid
CID 159727462
azulene;sulfuric acid
CID 172847947
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
benzoic acid;[2-(hydroxymethyl)-3-phenylphenyl]methanol
CID 174482938
1-ethylnaphthalene;1-phenylnaphthalene
CID 173023243
2-methylsulfonyl-3-phenylbenzoic acid
CID 70699499

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-phenylbenzenesulfonic acid?
The IUPAC name of 2-(hydroxymethyl)-6-phenylbenzenesulfonic acid (CID 20561624) is 2-(hydroxymethyl)-6-phenylbenzenesulfonic acid.
What is the SMILES notation for 2-(hydroxymethyl)-6-phenylbenzenesulfonic acid?
The canonical SMILES for 2-(hydroxymethyl)-6-phenylbenzenesulfonic acid is O=S(=O)(O)c1c(CO)cccc1-c1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-6-phenylbenzenesulfonic acid?
The InChIKey is RVQYQHCBOQRIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c14-9-11-7-4-8-12(13(11)18(15,16)17)10-5-2-1-3-6-10/h1-8,14H,9H2,(H,15,16,17).
What are the key properties of 2-(hydroxymethyl)-6-phenylbenzenesulfonic acid?
2-(hydroxymethyl)-6-phenylbenzenesulfonic acid has a molecular weight of 264.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-phenylbenzenesulfonic acid is sourced from PubChem (CID 20561624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).