2-(methanesulfonamido)benzene-1,4-disulfonic acid

C7H9NO8S3 — CID 89385930

IUPAC2-(methanesulfonamido)benzene-1,4-disulfonic acid
SMILESCS(=O)(=O)Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C7H9NO8S3/c1-17(9,10)8-6-4-5(18(11,12)13)2-3-7(6)19(14,15)16/h2-4,8H,1H3,(H,11,12,13)(H,14,15,16)
InChIKeyMYKFTGKGVJFGOX-UHFFFAOYSA-N
MW331.35 g/mol
LogP-0.45
Rot. Bonds4

About 2-(methanesulfonamido)benzene-1,4-disulfonic acid

2-(methanesulfonamido)benzene-1,4-disulfonic acid (PubChem CID 89385930) has the molecular formula C7H9NO8S3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-(methanesulfonamido)benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-(methanesulfonamido)benzene-1,4-disulfonic acid
PubChem CID89385930
Molecular FormulaC7H9NO8S3
Molecular Weight331.35 g/mol
Exact Mass330.95
IUPAC Name2-(methanesulfonamido)benzene-1,4-disulfonic acid
SMILESCS(=O)(=O)Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C7H9NO8S3/c1-17(9,10)8-6-4-5(18(11,12)13)2-3-7(6)19(14,15)16/h2-4,8H,1H3,(H,11,12,13)(H,14,15,16)
InChIKeyMYKFTGKGVJFGOX-UHFFFAOYSA-N
XLogP-0.45
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(methanesulfonamido)naphthalene-2,7-disulfonic acid
CID 58792546
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid
CID 88634549
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
4-hydroxy-5-(methanesulfonamido)naphthalene-2-sulfonic acid
CID 71330282
4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
CID 90200210
3-bromo-4-methylsulfonylbenzenesulfonic acid
CID 87178375
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 143554176
2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 118052310
2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 23532450
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)benzene-1,4-disulfonic acid?
The IUPAC name of 2-(methanesulfonamido)benzene-1,4-disulfonic acid (CID 89385930) is 2-(methanesulfonamido)benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-(methanesulfonamido)benzene-1,4-disulfonic acid?
The canonical SMILES for 2-(methanesulfonamido)benzene-1,4-disulfonic acid is CS(=O)(=O)Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-(methanesulfonamido)benzene-1,4-disulfonic acid?
The InChIKey is MYKFTGKGVJFGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO8S3/c1-17(9,10)8-6-4-5(18(11,12)13)2-3-7(6)19(14,15)16/h2-4,8H,1H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 2-(methanesulfonamido)benzene-1,4-disulfonic acid?
2-(methanesulfonamido)benzene-1,4-disulfonic acid has a molecular weight of 331.35 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)benzene-1,4-disulfonic acid is sourced from PubChem (CID 89385930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).