4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid

C21H16O7S2 — CID 20750820

IUPAC4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
SMILESC=c1ccc2c(c1)Oc1cc(C)ccc1C=2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C21H16O7S2/c1-12-3-6-15-18(9-12)28-19-10-13(2)4-7-16(19)21(15)17-8-5-14(29(22,23)24)11-20(17)30(25,26)27/h3-11H,1H2,2H3,(H,22,23,24)(H,25,26,27)
InChIKeyOIFNZMYVECGCFH-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.25
Rot. Bonds3

About 4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid

4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid (PubChem CID 20750820) has the molecular formula C21H16O7S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
PubChem CID20750820
Molecular FormulaC21H16O7S2
Molecular Weight444.49 g/mol
Exact Mass444.03
IUPAC Name4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
SMILESC=c1ccc2c(c1)Oc1cc(C)ccc1C=2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C21H16O7S2/c1-12-3-6-15-18(9-12)28-19-10-13(2)4-7-16(19)21(15)17-8-5-14(29(22,23)24)11-20(17)30(25,26)27/h3-11H,1H2,2H3,(H,22,23,24)(H,25,26,27)
InChIKeyOIFNZMYVECGCFH-UHFFFAOYSA-N
XLogP2.25
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
CID 130357980
2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90253621
4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 121360594
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
CID 118263539
5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
CID 59561742
9-[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]-3-methyl-6-methylidenexanthene
CID 59630545
7-methyl-9-methylidenefluorene-2-sulfonic acid
CID 130287289
sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium
CID 158791063
3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene
CID 123715715
4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid
CID 121357227
4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid
CID 121360595
2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid
CID 146847452

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid?
The IUPAC name of 4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid (CID 20750820) is 4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid?
The canonical SMILES for 4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid is C=c1ccc2c(c1)Oc1cc(C)ccc1C=2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid?
The InChIKey is OIFNZMYVECGCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O7S2/c1-12-3-6-15-18(9-12)28-19-10-13(2)4-7-16(19)21(15)17-8-5-14(29(22,23)24)11-20(17)30(25,26)27/h3-11H,1H2,2H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid?
4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid has a molecular weight of 444.49 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 20750820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).