(4-sulfophenyl)methylazanium hydroxide

C7H11NO4S — CID 87615746

IUPAC(4-sulfophenyl)methylazanium hydroxide
SMILES[NH3+]Cc1ccc(S(=O)(=O)O)cc1.[OH-]
InChIInChI=1S/C7H9NO3S.H2O/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5,8H2,(H,9,10,11);1H2
InChIKeyMSPFTMWHMGDEHP-UHFFFAOYSA-N
MW205.24 g/mol
LogP-0.50
Rot. Bonds2

About (4-sulfophenyl)methylazanium hydroxide

(4-sulfophenyl)methylazanium hydroxide (PubChem CID 87615746) has the molecular formula C7H11NO4S and a molecular weight of 205.24 g/mol. Its IUPAC name is (4-sulfophenyl)methylazanium hydroxide.

Molecular Properties

Compound Name(4-sulfophenyl)methylazanium hydroxide
PubChem CID87615746
Molecular FormulaC7H11NO4S
Molecular Weight205.24 g/mol
Exact Mass205.04
IUPAC Name(4-sulfophenyl)methylazanium hydroxide
SMILES[NH3+]Cc1ccc(S(=O)(=O)O)cc1.[OH-]
InChIInChI=1S/C7H9NO3S.H2O/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5,8H2,(H,9,10,11);1H2
InChIKeyMSPFTMWHMGDEHP-UHFFFAOYSA-N
XLogP-0.50
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 5-0.50
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

4-ethylbenzenesulfonic acid
CID 144748480
4-(sulfanylmethyl)benzenesulfonic acid
CID 57264767
2-(4-sulfophenyl)acetic acid
CID 5205069
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
2-(4-sulfophenyl)ethane-1,1-disulfonic acid
CID 57097391
4-prop-2-enylbenzenesulfonic acid
CID 19098643
4-(tripropylsilylmethyl)benzenesulfonic acid
CID 87329707
4-(2-trihydroxysilylethyl)benzenesulfonic acid
CID 10890738
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
4-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 22621208

Frequently Asked Questions

What is the IUPAC name of (4-sulfophenyl)methylazanium hydroxide?
The IUPAC name of (4-sulfophenyl)methylazanium hydroxide (CID 87615746) is (4-sulfophenyl)methylazanium hydroxide.
What is the SMILES notation for (4-sulfophenyl)methylazanium hydroxide?
The canonical SMILES for (4-sulfophenyl)methylazanium hydroxide is [NH3+]Cc1ccc(S(=O)(=O)O)cc1.[OH-].
What is the InChIKey of (4-sulfophenyl)methylazanium hydroxide?
The InChIKey is MSPFTMWHMGDEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S.H2O/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5,8H2,(H,9,10,11);1H2.
What are the key properties of (4-sulfophenyl)methylazanium hydroxide?
(4-sulfophenyl)methylazanium hydroxide has a molecular weight of 205.24 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfophenyl)methylazanium hydroxide is sourced from PubChem (CID 87615746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).