1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid

C23H38O5S — CID 87134645

IUPAC1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid
SMILESCCCCCCCCCC1(C)CCc2cc(OC(CCC)S(=O)(=O)O)ccc2O1
InChIInChI=1S/C23H38O5S/c1-4-6-7-8-9-10-11-16-23(3)17-15-19-18-20(13-14-21(19)28-23)27-22(12-5-2)29(24,25)26/h13-14,18,22H,4-12,15-17H2,1-3H3,(H,24,25,26)
InChIKeyJWDWLLONDACDQR-UHFFFAOYSA-N
MW426.62 g/mol
LogP6.30
Rot. Bonds13

About 1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid

1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid (PubChem CID 87134645) has the molecular formula C23H38O5S and a molecular weight of 426.62 g/mol. Its IUPAC name is 1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid
PubChem CID87134645
Molecular FormulaC23H38O5S
Molecular Weight426.62 g/mol
Exact Mass426.24
IUPAC Name1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid
SMILESCCCCCCCCCC1(C)CCc2cc(OC(CCC)S(=O)(=O)O)ccc2O1
InChIInChI=1S/C23H38O5S/c1-4-6-7-8-9-10-11-16-23(3)17-15-19-18-20(13-14-21(19)28-23)27-22(12-5-2)29(24,25)26/h13-14,18,22H,4-12,15-17H2,1-3H3,(H,24,25,26)
InChIKeyJWDWLLONDACDQR-UHFFFAOYSA-N
XLogP6.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid
CID 66749918
7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid
CID 59545007
7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid
CID 59545061
1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 163438094
disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
CID 66561808
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid
CID 66749957
sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid
CID 173175626
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid
CID 66750322
[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate
CID 11432441
[2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate
CID 90035908
1-(3,4-dipentylphenoxy)propane-1-sulfonic acid
CID 101315219
(4R)-2-hexyl-6-methoxy-2-methyl-3,4-dihydrochromen-4-amine
CID 104946989

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid?
The IUPAC name of 1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid (CID 87134645) is 1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid.
What is the SMILES notation for 1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid?
The canonical SMILES for 1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid is CCCCCCCCCC1(C)CCc2cc(OC(CCC)S(=O)(=O)O)ccc2O1.
What is the InChIKey of 1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid?
The InChIKey is JWDWLLONDACDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5S/c1-4-6-7-8-9-10-11-16-23(3)17-15-19-18-20(13-14-21(19)28-23)27-22(12-5-2)29(24,25)26/h13-14,18,22H,4-12,15-17H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid?
1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid has a molecular weight of 426.62 g/mol, XLogP of 6.30, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid is sourced from PubChem (CID 87134645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).