4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid

C13H13NO5S2 — CID 90200210

IUPAC4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
SMILESCS(=O)(=O)Nc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C13H13NO5S2/c1-20(15,16)14-12-6-2-10(3-7-12)11-4-8-13(9-5-11)21(17,18)19/h2-9,14H,1H3,(H,17,18,19)
InChIKeyWYONALPCSHGQHO-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.97
Rot. Bonds4

About 4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid

4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid (PubChem CID 90200210) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
PubChem CID90200210
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
SMILESCS(=O)(=O)Nc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C13H13NO5S2/c1-20(15,16)14-12-6-2-10(3-7-12)11-4-8-13(9-5-11)21(17,18)19/h2-9,14H,1H3,(H,17,18,19)
InChIKeyWYONALPCSHGQHO-UHFFFAOYSA-N
XLogP1.97
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
N-[4-(2-methylphenyl)phenyl]methanesulfonamide
CID 59877138
4-[4-[4-[(4-sulfophenoxy)amino]phenyl]anilino]oxybenzenesulfonic acid
CID 141184916
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
4-methylbenzenesulfonic acid
CID 157221593
CID 173016120
CID 173016120
acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid
CID 175226475
CID 90390717
CID 90390717
4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid
CID 15965643
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid?
The IUPAC name of 4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid (CID 90200210) is 4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid is CS(=O)(=O)Nc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid?
The InChIKey is WYONALPCSHGQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-20(15,16)14-12-6-2-10(3-7-12)11-4-8-13(9-5-11)21(17,18)19/h2-9,14H,1H3,(H,17,18,19).
What are the key properties of 4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid?
4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid has a molecular weight of 327.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid is sourced from PubChem (CID 90200210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).