3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid

C25H22O9S2 — CID 87061207

IUPAC3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid
SMILESCCc1cc(S(=O)(=O)O)c2ccccc2c1OC(=O)Oc1c(CC)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C25H22O9S2/c1-3-15-13-21(35(27,28)29)17-9-5-7-11-19(17)23(15)33-25(26)34-24-16(4-2)14-22(36(30,31)32)18-10-6-8-12-20(18)24/h5-14H,3-4H2,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKeyJKVBMDPWBUKTRN-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.19
Rot. Bonds6

About 3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid

3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid (PubChem CID 87061207) has the molecular formula C25H22O9S2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid
PubChem CID87061207
Molecular FormulaC25H22O9S2
Molecular Weight530.58 g/mol
Exact Mass530.07
IUPAC Name3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid
SMILESCCc1cc(S(=O)(=O)O)c2ccccc2c1OC(=O)Oc1c(CC)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C25H22O9S2/c1-3-15-13-21(35(27,28)29)17-9-5-7-11-19(17)23(15)33-25(26)34-24-16(4-2)14-22(36(30,31)32)18-10-6-8-12-20(18)24/h5-14H,3-4H2,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKeyJKVBMDPWBUKTRN-UHFFFAOYSA-N
XLogP5.19
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid?
The IUPAC name of 3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid (CID 87061207) is 3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid?
The canonical SMILES for 3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid is CCc1cc(S(=O)(=O)O)c2ccccc2c1OC(=O)Oc1c(CC)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid?
The InChIKey is JKVBMDPWBUKTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O9S2/c1-3-15-13-21(35(27,28)29)17-9-5-7-11-19(17)23(15)33-25(26)34-24-16(4-2)14-22(36(30,31)32)18-10-6-8-12-20(18)24/h5-14H,3-4H2,1-2H3,(H,27,28,29)(H,30,31,32).
What are the key properties of 3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid?
3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid has a molecular weight of 530.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 87061207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).