carbamic acid;4-methylbenzenesulfonic acid

C8H11NO5S — CID 172730422

IUPACcarbamic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=O)O
InChIInChI=1S/C7H8O3S.CH3NO2/c1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4/h2-5H,1H3,(H,8,9,10);2H2,(H,3,4)
InChIKeyHSJZPBPJPPVUDV-UHFFFAOYSA-N
MW233.24 g/mol
LogP0.86
Rot. Bonds1

About carbamic acid;4-methylbenzenesulfonic acid

carbamic acid;4-methylbenzenesulfonic acid (PubChem CID 172730422) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is carbamic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namecarbamic acid;4-methylbenzenesulfonic acid
PubChem CID172730422
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Namecarbamic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=O)O
InChIInChI=1S/C7H8O3S.CH3NO2/c1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4/h2-5H,1H3,(H,8,9,10);2H2,(H,3,4)
InChIKeyHSJZPBPJPPVUDV-UHFFFAOYSA-N
XLogP0.86
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
CID 171379998
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882

Frequently Asked Questions

What is the IUPAC name of carbamic acid;4-methylbenzenesulfonic acid?
The IUPAC name of carbamic acid;4-methylbenzenesulfonic acid (CID 172730422) is carbamic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for carbamic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for carbamic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(=O)O.
What is the InChIKey of carbamic acid;4-methylbenzenesulfonic acid?
The InChIKey is HSJZPBPJPPVUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.CH3NO2/c1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4/h2-5H,1H3,(H,8,9,10);2H2,(H,3,4).
What are the key properties of carbamic acid;4-methylbenzenesulfonic acid?
carbamic acid;4-methylbenzenesulfonic acid has a molecular weight of 233.24 g/mol, XLogP of 0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 172730422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).