1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid

C18H24O8S2 — CID 87094783

IUPAC1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid
SMILESCCCC(Oc1cccc2c(OC(CCC)S(=O)(=O)O)cccc12)S(=O)(=O)O
InChIInChI=1S/C18H24O8S2/c1-3-7-17(27(19,20)21)25-15-11-5-10-14-13(15)9-6-12-16(14)26-18(8-4-2)28(22,23)24/h5-6,9-12,17-18H,3-4,7-8H2,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyWQIXIWIOUDFQAI-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.63
Rot. Bonds10

About 1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid

1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid (PubChem CID 87094783) has the molecular formula C18H24O8S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid
PubChem CID87094783
Molecular FormulaC18H24O8S2
Molecular Weight432.52 g/mol
Exact Mass432.09
IUPAC Name1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid
SMILESCCCC(Oc1cccc2c(OC(CCC)S(=O)(=O)O)cccc12)S(=O)(=O)O
InChIInChI=1S/C18H24O8S2/c1-3-7-17(27(19,20)21)25-15-11-5-10-14-13(15)9-6-12-16(14)26-18(8-4-2)28(22,23)24/h5-6,9-12,17-18H,3-4,7-8H2,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyWQIXIWIOUDFQAI-UHFFFAOYSA-N
XLogP3.63
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid
CID 173175626
1-(2,4-dihexylphenoxy)butane-1-sulfonic acid
CID 101315441
(3-methoxy-2-pentan-2-yloxyphenyl)methanol
CID 107892192
1-(naphthalen-1-ylamino)butane-1-sulfonic acid
CID 154373695
ethyl 2-(4-aminonaphthalen-1-yl)oxypentanoate
CID 83037159
1-naphthalen-1-yloxybutyl prop-2-enoate
CID 70262024
2-pentan-2-yloxybenzenesulfonyl chloride
CID 86197607
[2,3-bis(hydroxymethyl)phenyl] propane-2-sulfonate
CID 129239702
2-naphthalen-1-yloxypropan-1-ol
CID 13259427
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
3-(2,3-diheptylphenoxy)butane-2-sulfonic acid
CID 101315619
1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate
CID 174257526

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid?
The IUPAC name of 1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid (CID 87094783) is 1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid.
What is the SMILES notation for 1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid?
The canonical SMILES for 1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid is CCCC(Oc1cccc2c(OC(CCC)S(=O)(=O)O)cccc12)S(=O)(=O)O.
What is the InChIKey of 1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid?
The InChIKey is WQIXIWIOUDFQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O8S2/c1-3-7-17(27(19,20)21)25-15-11-5-10-14-13(15)9-6-12-16(14)26-18(8-4-2)28(22,23)24/h5-6,9-12,17-18H,3-4,7-8H2,1-2H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid?
1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid has a molecular weight of 432.52 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 87094783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).