azane;4-methylbenzenesulfonic acid;hydrate

C7H13NO4S — CID 87973171

IUPACazane;4-methylbenzenesulfonic acid;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1.N.O
InChIInChI=1S/C7H8O3S.H3N.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;;/h2-5H,1H3,(H,8,9,10);1H3;1H2
InChIKeyAIOBKJSZCKJHOA-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.58
Rot. Bonds1

About azane;4-methylbenzenesulfonic acid;hydrate

azane;4-methylbenzenesulfonic acid;hydrate (PubChem CID 87973171) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is azane;4-methylbenzenesulfonic acid;hydrate.

Molecular Properties

Compound Nameazane;4-methylbenzenesulfonic acid;hydrate
PubChem CID87973171
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Nameazane;4-methylbenzenesulfonic acid;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1.N.O
InChIInChI=1S/C7H8O3S.H3N.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;;/h2-5H,1H3,(H,8,9,10);1H3;1H2
InChIKeyAIOBKJSZCKJHOA-UHFFFAOYSA-N
XLogP0.58
TPSA120.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.58
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-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
sodium;4-methylbenzenesulfonic acid;azide
CID 172780607

Frequently Asked Questions

What is the IUPAC name of azane;4-methylbenzenesulfonic acid;hydrate?
The IUPAC name of azane;4-methylbenzenesulfonic acid;hydrate (CID 87973171) is azane;4-methylbenzenesulfonic acid;hydrate.
What is the SMILES notation for azane;4-methylbenzenesulfonic acid;hydrate?
The canonical SMILES for azane;4-methylbenzenesulfonic acid;hydrate is Cc1ccc(S(=O)(=O)O)cc1.N.O.
What is the InChIKey of azane;4-methylbenzenesulfonic acid;hydrate?
The InChIKey is AIOBKJSZCKJHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.H3N.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;;/h2-5H,1H3,(H,8,9,10);1H3;1H2.
What are the key properties of azane;4-methylbenzenesulfonic acid;hydrate?
azane;4-methylbenzenesulfonic acid;hydrate has a molecular weight of 207.25 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-methylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 87973171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).