3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid

C22H22NO9S3+ — CID 123136248

IUPAC3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid
SMILESCOS(=O)(=O)c1cccc([N+]2=C(C)C(C)(C)c3c2cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc32)c1
InChIInChI=1S/C22H21NO9S3/c1-13-22(2,3)21-17-9-8-15(33(24,25)26)11-18(17)20(34(27,28)29)12-19(21)23(13)14-6-5-7-16(10-14)35(30,31)32-4/h5-12H,1-4H3,(H-,24,25,26,27,28,29)/p+1
InChIKeyITUGRHYGAGJHHN-UHFFFAOYSA-O
MW540.62 g/mol
LogP3.26
Rot. Bonds5

About 3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid

3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid (PubChem CID 123136248) has the molecular formula C22H22NO9S3+ and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid.

Molecular Properties

Compound Name3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid
PubChem CID123136248
Molecular FormulaC22H22NO9S3+
Molecular Weight540.62 g/mol
Exact Mass540.05
IUPAC Name3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid
SMILESCOS(=O)(=O)c1cccc([N+]2=C(C)C(C)(C)c3c2cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc32)c1
InChIInChI=1S/C22H21NO9S3/c1-13-22(2,3)21-17-9-8-15(33(24,25)26)11-18(17)20(34(27,28)29)12-19(21)23(13)14-6-5-7-16(10-14)35(30,31)32-4/h5-12H,1-4H3,(H-,24,25,26,27,28,29)/p+1
InChIKeyITUGRHYGAGJHHN-UHFFFAOYSA-O
XLogP3.26
TPSA155.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid;3-ethyl-1,1,2-trimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
CID 160815584
dimethyl benzene-1,3-disulfonate
CID 19918774
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 53260754
2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid
CID 89324954
3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid
CID 123860430
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 53260911
3,4-diaminonaphthalene-1,7-disulfonic acid
CID 174341204
10-methoxyanthracene-2-sulfonic acid
CID 18779959

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid?
The IUPAC name of 3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid (CID 123136248) is 3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid.
What is the SMILES notation for 3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid?
The canonical SMILES for 3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid is COS(=O)(=O)c1cccc([N+]2=C(C)C(C)(C)c3c2cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc32)c1.
What is the InChIKey of 3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid?
The InChIKey is ITUGRHYGAGJHHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21NO9S3/c1-13-22(2,3)21-17-9-8-15(33(24,25)26)11-18(17)20(34(27,28)29)12-19(21)23(13)14-6-5-7-16(10-14)35(30,31)32-4/h5-12H,1-4H3,(H-,24,25,26,27,28,29)/p+1.
What are the key properties of 3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid?
3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid has a molecular weight of 540.62 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxysulfonylphenyl)-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid is sourced from PubChem (CID 123136248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).