4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine

C15H15N3O6S — CID 67856213

IUPAC4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.[H]N=C(N)N
InChIInChI=1S/C14H10O6S.CH5N3/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18;2-1(3)4/h1-8H,(H,15,16)(H,17,18);(H5,2,3,4)
InChIKeyCLZRCIWOBFSVAS-UHFFFAOYSA-N
MW365.37 g/mol
LogP0.75
Rot. Bonds4

About 4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine

4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine (PubChem CID 67856213) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine.

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
PubChem CID67856213
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.[H]N=C(N)N
InChIInChI=1S/C14H10O6S.CH5N3/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18;2-1(3)4/h1-8H,(H,15,16)(H,17,18);(H5,2,3,4)
InChIKeyCLZRCIWOBFSVAS-UHFFFAOYSA-N
XLogP0.75
TPSA184.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
CID 67781976
4-(4-aminophenyl)sulfonylaniline;4-hydroxybenzoic acid
CID 175386135
4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
CID 22404867
lithium 4-carboxybenzenesulfonate
CID 175581947
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
4-[4-(benzylamino)phenyl]sulfonylbenzoic acid
CID 21178236
4-carboxyoxysulfonylbenzoic acid
CID 174436261
4-prop-2-ynylsulfonylbenzoic acid
CID 43140558
terephthalic acid
CID 160582437
4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
CID 139912052
lithium;copper;hydride;terephthalic acid
CID 175298386

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine?
The IUPAC name of 4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine (CID 67856213) is 4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine.
What is the SMILES notation for 4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine?
The canonical SMILES for 4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine is O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.[H]N=C(N)N.
What is the InChIKey of 4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine?
The InChIKey is CLZRCIWOBFSVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6S.CH5N3/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18;2-1(3)4/h1-8H,(H,15,16)(H,17,18);(H5,2,3,4).
What are the key properties of 4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine?
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine has a molecular weight of 365.37 g/mol, XLogP of 0.75, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine is sourced from PubChem (CID 67856213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).