4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid

C8H12O7S2 — CID 166731783

IUPAC4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.O=S(=O)(O)c1ccc(CO)cc1
InChIInChI=1S/C7H8O4S.CH4O3S/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-5(2,3)4/h1-4,8H,5H2,(H,9,10,11);1H3,(H,2,3,4)
InChIKeyLEJHMHLOOGCFGG-UHFFFAOYSA-N
MW284.31 g/mol
LogP-0.07
Rot. Bonds2

About 4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid

4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid (PubChem CID 166731783) has the molecular formula C8H12O7S2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
PubChem CID166731783
Molecular FormulaC8H12O7S2
Molecular Weight284.31 g/mol
Exact Mass284.00
IUPAC Name4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.O=S(=O)(O)c1ccc(CO)cc1
InChIInChI=1S/C7H8O4S.CH4O3S/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-5(2,3)4/h1-4,8H,5H2,(H,9,10,11);1H3,(H,2,3,4)
InChIKeyLEJHMHLOOGCFGG-UHFFFAOYSA-N
XLogP-0.07
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(hydroxymethyl)phenyl]sulfonylphenyl]methanol
CID 572397
4-ethylbenzenesulfonic acid
CID 144748480
[4-(hydroxymethylsulfonyl)phenyl]methanol
CID 58553018
4-(sulfanylmethyl)benzenesulfonic acid
CID 57264767
[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanol
CID 63836085
(4-sulfophenyl)methylazanium hydroxide
CID 87615746
[4-(hydroxymethyl)phenyl]sulfamic acid
CID 141443136
2-(4-sulfophenyl)acetic acid
CID 5205069
ethyl 4-(hydroxymethyl)benzenesulfonate
CID 141309025
4-methylbenzenesulfonic acid
CID 157221593
4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride
CID 174437007
4-heptacosylbenzenesulfonic acid
CID 101306334

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid?
The IUPAC name of 4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid (CID 166731783) is 4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid.
What is the SMILES notation for 4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid?
The canonical SMILES for 4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid is CS(=O)(=O)O.O=S(=O)(O)c1ccc(CO)cc1.
What is the InChIKey of 4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid?
The InChIKey is LEJHMHLOOGCFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S.CH4O3S/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-5(2,3)4/h1-4,8H,5H2,(H,9,10,11);1H3,(H,2,3,4).
What are the key properties of 4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid?
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid has a molecular weight of 284.31 g/mol, XLogP of -0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid is sourced from PubChem (CID 166731783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).