dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate

C20H20K2O6S2 — CID 140554354

IUPACdipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1[C@H]1c3ccccc3CC[C@H]1S(=O)(=O)[O-])CCCC2.[K+].[K+]
InChIInChI=1S/C20H22O6S2.2K/c21-27(22,23)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28(24,25)26;;/h1,3,5,7,10,12,17,19H,2,4,6,8-9,11H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/t17-,19+;;/m1../s1
InChIKeyURKNLCIXUXUDMW-QFZUCXBQSA-L
MW498.70 g/mol
LogP-3.53
Rot. Bonds3

About dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate

dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate (PubChem CID 140554354) has the molecular formula C20H20K2O6S2 and a molecular weight of 498.70 g/mol. Its IUPAC name is dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate.

Molecular Properties

Compound Namedipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate
PubChem CID140554354
Molecular FormulaC20H20K2O6S2
Molecular Weight498.70 g/mol
Exact Mass498.00
IUPAC Namedipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1[C@H]1c3ccccc3CC[C@H]1S(=O)(=O)[O-])CCCC2.[K+].[K+]
InChIInChI=1S/C20H22O6S2.2K/c21-27(22,23)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28(24,25)26;;/h1,3,5,7,10,12,17,19H,2,4,6,8-9,11H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/t17-,19+;;/m1../s1
InChIKeyURKNLCIXUXUDMW-QFZUCXBQSA-L
XLogP-3.53
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.70
LogP ≤ 5-3.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 59510758
[1-[(1S,2S)-2-diphenylphosphoryl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphane
CID 134863950
[1-[(1R)-2-bis(4-methylphenyl)phosphanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-bis(4-methylphenyl)phosphane
CID 59574949
1,2,3,4-tetrahydronaphthalene-1-sulfonyl bromide
CID 102537231
6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-sulfonyl chloride
CID 62084728
sodium N-(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamate
CID 67463776
(3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine
CID 142832734
1,2,3,4-tetrahydronaphthalene-1-sulfinate
CID 68909659
5-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,4,5,6-hexahydrochrysene
CID 174352406
N-ethyl-2-ethylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64646782
(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
CID 88682466
N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)methanesulfonamide
CID 71934404

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
The IUPAC name of dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate (CID 140554354) is dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate.
What is the SMILES notation for dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
The canonical SMILES for dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate is O=S(=O)([O-])c1ccc2c(c1[C@H]1c3ccccc3CC[C@H]1S(=O)(=O)[O-])CCCC2.[K+].[K+].
What is the InChIKey of dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
The InChIKey is URKNLCIXUXUDMW-QFZUCXBQSA-L. The full InChI is InChI=1S/C20H22O6S2.2K/c21-27(22,23)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28(24,25)26;;/h1,3,5,7,10,12,17,19H,2,4,6,8-9,11H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/t17-,19+;;/m1../s1.
What are the key properties of dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate has a molecular weight of 498.70 g/mol, XLogP of -3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate is sourced from PubChem (CID 140554354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).