4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid

C28H29BrO7S2 — CID 121360594

IUPAC4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
SMILESC=c1c(CCCC)cc2c(c1CCCC)Oc1cc(Br)ccc1C=2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C28H29BrO7S2/c1-4-6-8-18-14-24-27(23-13-11-20(37(30,31)32)16-26(23)38(33,34)35)22-12-10-19(29)15-25(22)36-28(24)21(17(18)3)9-7-5-2/h10-16H,3-9H2,1-2H3,(H,30,31,32)(H,33,34,35)
InChIKeyYORTVHZKDINQQX-UHFFFAOYSA-N
MW621.57 g/mol
LogP5.39
Rot. Bonds9

About 4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid

4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid (PubChem CID 121360594) has the molecular formula C28H29BrO7S2 and a molecular weight of 621.57 g/mol. Its IUPAC name is 4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
PubChem CID121360594
Molecular FormulaC28H29BrO7S2
Molecular Weight621.57 g/mol
Exact Mass620.05
IUPAC Name4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
SMILESC=c1c(CCCC)cc2c(c1CCCC)Oc1cc(Br)ccc1C=2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C28H29BrO7S2/c1-4-6-8-18-14-24-27(23-13-11-20(37(30,31)32)16-26(23)38(33,34)35)22-12-10-19(29)15-25(22)36-28(24)21(17(18)3)9-7-5-2/h10-16H,3-9H2,1-2H3,(H,30,31,32)(H,33,34,35)
InChIKeyYORTVHZKDINQQX-UHFFFAOYSA-N
XLogP5.39
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 55.39
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

4-(3-amino-9,11-dibutyl-10-methylidenebenzo[c]xanthen-7-yl)benzene-1,3-disulfonic acid
CID 121360595
4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 20750820
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
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
5-(hexylsulfamoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 121290211
azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid
CID 174758788
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
3-fluoro-4-octylbenzenesulfonic acid
CID 87359696

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid?
The IUPAC name of 4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid (CID 121360594) is 4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid?
The canonical SMILES for 4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid is C=c1c(CCCC)cc2c(c1CCCC)Oc1cc(Br)ccc1C=2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid?
The InChIKey is YORTVHZKDINQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrO7S2/c1-4-6-8-18-14-24-27(23-13-11-20(37(30,31)32)16-26(23)38(33,34)35)22-12-10-19(29)15-25(22)36-28(24)21(17(18)3)9-7-5-2/h10-16H,3-9H2,1-2H3,(H,30,31,32)(H,33,34,35).
What are the key properties of 4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid?
4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid has a molecular weight of 621.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 121360594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).