4-(4-sulfophenyl)benzenesulfonic acid;urea

C13H14N2O7S2 — CID 158180603

IUPAC4-(4-sulfophenyl)benzenesulfonic acid;urea
SMILESNC(N)=O.O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C12H10O6S2.CH4N2O/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;2-1(3)4/h1-8H,(H,13,14,15)(H,16,17,18);(H4,2,3,4)
InChIKeyFYNQFLARNKFYGY-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.87
Rot. Bonds3

About 4-(4-sulfophenyl)benzenesulfonic acid;urea

4-(4-sulfophenyl)benzenesulfonic acid;urea (PubChem CID 158180603) has the molecular formula C13H14N2O7S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-(4-sulfophenyl)benzenesulfonic acid;urea.

Molecular Properties

Compound Name4-(4-sulfophenyl)benzenesulfonic acid;urea
PubChem CID158180603
Molecular FormulaC13H14N2O7S2
Molecular Weight374.40 g/mol
Exact Mass374.02
IUPAC Name4-(4-sulfophenyl)benzenesulfonic acid;urea
SMILESNC(N)=O.O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C12H10O6S2.CH4N2O/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;2-1(3)4/h1-8H,(H,13,14,15)(H,16,17,18);(H4,2,3,4)
InChIKeyFYNQFLARNKFYGY-UHFFFAOYSA-N
XLogP0.87
TPSA177.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.87
H-Bond Donors ≤ 54
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-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid
CID 123260727
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
sodium;hydride;4-(4-hydroxyphenyl)benzenesulfonic acid
CID 173457046
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
4-methylbenzenesulfonic acid
CID 157221593
Sodium 4-sulfophenylurea
CID 87590877
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfophenyl)benzenesulfonic acid;urea?
The IUPAC name of 4-(4-sulfophenyl)benzenesulfonic acid;urea (CID 158180603) is 4-(4-sulfophenyl)benzenesulfonic acid;urea.
What is the SMILES notation for 4-(4-sulfophenyl)benzenesulfonic acid;urea?
The canonical SMILES for 4-(4-sulfophenyl)benzenesulfonic acid;urea is NC(N)=O.O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-sulfophenyl)benzenesulfonic acid;urea?
The InChIKey is FYNQFLARNKFYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6S2.CH4N2O/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;2-1(3)4/h1-8H,(H,13,14,15)(H,16,17,18);(H4,2,3,4).
What are the key properties of 4-(4-sulfophenyl)benzenesulfonic acid;urea?
4-(4-sulfophenyl)benzenesulfonic acid;urea has a molecular weight of 374.40 g/mol, XLogP of 0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfophenyl)benzenesulfonic acid;urea is sourced from PubChem (CID 158180603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).