(8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid

C20H16O6S — CID 21122756

IUPAC(8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid
SMILESO=S(=O)(O)C1c2c(cc3ccc4cccc5ccc2c3c45)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H16O6S/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)20(27(24,25)26)19(23)18(17)22/h1-8,17-23H,(H,24,25,26)/t17?,18-,19-,20?/m0/s1
InChIKeyGTWWVQRQJNLCLW-NUVZVAJJSA-N
MW384.41 g/mol
LogP2.28
Rot. Bonds1

About (8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid

(8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid (PubChem CID 21122756) has the molecular formula C20H16O6S and a molecular weight of 384.41 g/mol. Its IUPAC name is (8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid.

Molecular Properties

Compound Name(8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid
PubChem CID21122756
Molecular FormulaC20H16O6S
Molecular Weight384.41 g/mol
Exact Mass384.07
IUPAC Name(8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid
SMILESO=S(=O)(O)C1c2c(cc3ccc4cccc5ccc2c3c45)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H16O6S/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)20(27(24,25)26)19(23)18(17)22/h1-8,17-23H,(H,24,25,26)/t17?,18-,19-,20?/m0/s1
InChIKeyGTWWVQRQJNLCLW-NUVZVAJJSA-N
XLogP2.28
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol
CID 21123025
(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 5287739
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(1-sulfooxypyren-2-yl) hydrogen sulfate
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ethene;pyrene-1-sulfonic acid
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4-cyclopropylpyrene
CID 151298183
sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
CID 174624723
(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
CID 164664851
(8S,9R)-10-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 89047211
(7R,8S,9R)-10-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 59408190
(7S,8R,9R,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 14428888
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Frequently Asked Questions

What is the IUPAC name of (8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid?
The IUPAC name of (8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid (CID 21122756) is (8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid.
What is the SMILES notation for (8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid?
The canonical SMILES for (8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid is O=S(=O)(O)C1c2c(cc3ccc4cccc5ccc2c3c45)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of (8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid?
The InChIKey is GTWWVQRQJNLCLW-NUVZVAJJSA-N. The full InChI is InChI=1S/C20H16O6S/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)20(27(24,25)26)19(23)18(17)22/h1-8,17-23H,(H,24,25,26)/t17?,18-,19-,20?/m0/s1.
What are the key properties of (8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid?
(8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid has a molecular weight of 384.41 g/mol, XLogP of 2.28, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid is sourced from PubChem (CID 21122756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).