3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid

C22H22O5S — CID 57306662

IUPAC3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid
SMILESCC(CC(c1ccccc1)c1ccc(O)c(S(=O)(=O)O)c1O)c1ccccc1
InChIInChI=1S/C22H22O5S/c1-15(16-8-4-2-5-9-16)14-19(17-10-6-3-7-11-17)18-12-13-20(23)22(21(18)24)28(25,26)27/h2-13,15,19,23-24H,14H2,1H3,(H,25,26,27)
InChIKeyXQTMXSXIQMQZOZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.67
Rot. Bonds6

About 3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid

3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid (PubChem CID 57306662) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid
PubChem CID57306662
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid
SMILESCC(CC(c1ccccc1)c1ccc(O)c(S(=O)(=O)O)c1O)c1ccccc1
InChIInChI=1S/C22H22O5S/c1-15(16-8-4-2-5-9-16)14-19(17-10-6-3-7-11-17)18-12-13-20(23)22(21(18)24)28(25,26)27/h2-13,15,19,23-24H,14H2,1H3,(H,25,26,27)
InChIKeyXQTMXSXIQMQZOZ-UHFFFAOYSA-N
XLogP4.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid
CID 19033723
3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
CID 139749469
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
2-phenylpropane-1-sulfonic acid
CID 18989058
3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid
CID 139749496
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
1,1,1-trifluoro-4-phenylpentane-2-sulfonamide
CID 114827711
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
4-hydroxy-2-phenyl-5-(1-phenylethyl)benzene-1,3-disulfonic acid
CID 19033746
3-hydroxy-6-phenylbenzene-1,2-disulfonic acid
CID 21278689
2-[3-(2-hydroxyphenyl)-1,3-diphenylpropyl]phenol
CID 151789465
3-phenylbutane-1,1-diol
CID 18417931

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid?
The IUPAC name of 3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid (CID 57306662) is 3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid.
What is the SMILES notation for 3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid?
The canonical SMILES for 3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid is CC(CC(c1ccccc1)c1ccc(O)c(S(=O)(=O)O)c1O)c1ccccc1.
What is the InChIKey of 3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid?
The InChIKey is XQTMXSXIQMQZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-15(16-8-4-2-5-9-16)14-19(17-10-6-3-7-11-17)18-12-13-20(23)22(21(18)24)28(25,26)27/h2-13,15,19,23-24H,14H2,1H3,(H,25,26,27).
What are the key properties of 3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid?
3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid has a molecular weight of 398.48 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid is sourced from PubChem (CID 57306662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).