4-(methanesulfonamido)naphthalene-2,7-disulfonic acid

C11H11NO8S3 — CID 58792546

IUPAC4-(methanesulfonamido)naphthalene-2,7-disulfonic acid
SMILESCS(=O)(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C11H11NO8S3/c1-21(13,14)12-11-6-9(23(18,19)20)5-7-4-8(22(15,16)17)2-3-10(7)11/h2-6,12H,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyMESOXAPAWNMLJH-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.70
Rot. Bonds4

About 4-(methanesulfonamido)naphthalene-2,7-disulfonic acid

4-(methanesulfonamido)naphthalene-2,7-disulfonic acid (PubChem CID 58792546) has the molecular formula C11H11NO8S3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-(methanesulfonamido)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-(methanesulfonamido)naphthalene-2,7-disulfonic acid
PubChem CID58792546
Molecular FormulaC11H11NO8S3
Molecular Weight381.41 g/mol
Exact Mass380.96
IUPAC Name4-(methanesulfonamido)naphthalene-2,7-disulfonic acid
SMILESCS(=O)(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C11H11NO8S3/c1-21(13,14)12-11-6-9(23(18,19)20)5-7-4-8(22(15,16)17)2-3-10(7)11/h2-6,12H,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyMESOXAPAWNMLJH-UHFFFAOYSA-N
XLogP0.70
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.70
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

2-(methanesulfonamido)benzene-1,4-disulfonic acid
CID 89385930
CID 87126465
CID 87126465
4-hydroxy-5-(methanesulfonamido)naphthalene-2-sulfonic acid
CID 71330282
5-chloro-6-methylnaphthalene-2-sulfonic acid
CID 66519781
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
methanesulfonic acid;naphthalene-2-sulfonic acid
CID 87841078
4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid
CID 90429818
4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid
CID 14317961
3-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 20736921
5,7-diethylnaphthalene-2-sulfonic acid
CID 101323845
4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
CID 167215059
ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
CID 163232972

Frequently Asked Questions

What is the IUPAC name of 4-(methanesulfonamido)naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-(methanesulfonamido)naphthalene-2,7-disulfonic acid (CID 58792546) is 4-(methanesulfonamido)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-(methanesulfonamido)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-(methanesulfonamido)naphthalene-2,7-disulfonic acid is CS(=O)(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 4-(methanesulfonamido)naphthalene-2,7-disulfonic acid?
The InChIKey is MESOXAPAWNMLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO8S3/c1-21(13,14)12-11-6-9(23(18,19)20)5-7-4-8(22(15,16)17)2-3-10(7)11/h2-6,12H,1H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 4-(methanesulfonamido)naphthalene-2,7-disulfonic acid?
4-(methanesulfonamido)naphthalene-2,7-disulfonic acid has a molecular weight of 381.41 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methanesulfonamido)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 58792546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).