2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid

C25H21NO10S2 — CID 157253483

IUPAC2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(C(=O)C(C)C)ccc3C(=O)O)c3ccc(C)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C25H21NO10S2/c1-11(2)20(27)13-5-7-14(25(28)29)17(10-13)19-15-6-4-12(3)23(37(30,31)32)21(15)36-22-16(19)8-9-18(26)24(22)38(33,34)35/h4-11,26H,1-3H3,(H,28,29)(H,30,31,32)(H,33,34,35)/b26-18+
InChIKeyGJKKIIOMBFYPSN-NLRVBDNBSA-N
MW559.57 g/mol
LogP4.02
Rot. Bonds6

About 2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid

2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid (PubChem CID 157253483) has the molecular formula C25H21NO10S2 and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid
PubChem CID157253483
Molecular FormulaC25H21NO10S2
Molecular Weight559.57 g/mol
Exact Mass559.06
IUPAC Name2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(C(=O)C(C)C)ccc3C(=O)O)c3ccc(C)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C25H21NO10S2/c1-11(2)20(27)13-5-7-14(25(28)29)17(10-13)19-15-6-4-12(3)23(37(30,31)32)21(15)36-22-16(19)8-9-18(26)24(22)38(33,34)35/h4-11,26H,1-3H3,(H,28,29)(H,30,31,32)(H,33,34,35)/b26-18+
InChIKeyGJKKIIOMBFYPSN-NLRVBDNBSA-N
XLogP4.02
TPSA200.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
CID 178093750
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073
[6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 170539868
[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 170539860
2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid
CID 138485297
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid
CID 146622205
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid
CID 140826967

Frequently Asked Questions

What is the IUPAC name of 2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid?
The IUPAC name of 2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid (CID 157253483) is 2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid.
What is the SMILES notation for 2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid?
The canonical SMILES for 2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid is [H]/N=c1\ccc2c(-c3cc(C(=O)C(C)C)ccc3C(=O)O)c3ccc(C)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid?
The InChIKey is GJKKIIOMBFYPSN-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H21NO10S2/c1-11(2)20(27)13-5-7-14(25(28)29)17(10-13)19-15-6-4-12(3)23(37(30,31)32)21(15)36-22-16(19)8-9-18(26)24(22)38(33,34)35/h4-11,26H,1-3H3,(H,28,29)(H,30,31,32)(H,33,34,35)/b26-18+.
What are the key properties of 2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid?
2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid has a molecular weight of 559.57 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid is sourced from PubChem (CID 157253483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).