1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

C20H22O6S2 — CID 59510758

IUPAC1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1[C@H]1c3ccccc3CCC1S(=O)(=O)O)CCCC2
InChIInChI=1S/C20H22O6S2/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)/t17?,19-/m0/s1
InChIKeyNHYQUNBPSAYLLR-NNBQYGFHSA-N
MW422.52 g/mol
LogP3.15
Rot. Bonds3

About 1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (PubChem CID 59510758) has the molecular formula C20H22O6S2 and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
PubChem CID59510758
Molecular FormulaC20H22O6S2
Molecular Weight422.52 g/mol
Exact Mass422.09
IUPAC Name1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1[C@H]1c3ccccc3CCC1S(=O)(=O)O)CCCC2
InChIInChI=1S/C20H22O6S2/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)/t17?,19-/m0/s1
InChIKeyNHYQUNBPSAYLLR-NNBQYGFHSA-N
XLogP3.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;1-[(1R,2R)-2-sulfonato-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonate
CID 140554354
[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-[(1S,2S)-2-diphenylphosphoryl-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphane
CID 134863950
5,6,7,8,9,10-hexahydrobenzo[8]annulene-5,6-diol
CID 121014206
6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-sulfonyl chloride
CID 62084728
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CID 167261746
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CID 174280947
(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 40572494
2-cyclohexylbenzenesulfonic acid
CID 14574322
(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
(5R)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-5-ol
CID 130614926
1,2,3,4-tetrahydronaphthalene-1-sulfonyl bromide
CID 102537231

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The IUPAC name of 1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (CID 59510758) is 1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.
What is the SMILES notation for 1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The canonical SMILES for 1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc2c(c1[C@H]1c3ccccc3CCC1S(=O)(=O)O)CCCC2.
What is the InChIKey of 1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The InChIKey is NHYQUNBPSAYLLR-NNBQYGFHSA-N. The full InChI is InChI=1S/C20H22O6S2/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)/t17?,19-/m0/s1.
What are the key properties of 1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid has a molecular weight of 422.52 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is sourced from PubChem (CID 59510758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).