3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate

C17H11O8S3- — CID 170246456

IUPAC3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate
SMILESCS(=O)(=O)c1cc(S(=O)(=O)O)c2ccc3c(S(=O)[O-])cc(O)c4ccc1c2c43
InChIInChI=1S/C17H12O8S3/c1-27(21,22)14-7-15(28(23,24)25)11-5-3-9-13(26(19)20)6-12(18)8-2-4-10(14)17(11)16(8)9/h2-7,18H,1H3,(H,19,20)(H,23,24,25)/p-1
InChIKeyORFTWNDMCPUVEI-UHFFFAOYSA-M
MW439.47 g/mol
LogP2.18
Rot. Bonds3

About 3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate

3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate (PubChem CID 170246456) has the molecular formula C17H11O8S3- and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate.

Molecular Properties

Compound Name3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate
PubChem CID170246456
Molecular FormulaC17H11O8S3-
Molecular Weight439.47 g/mol
Exact Mass438.96
IUPAC Name3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate
SMILESCS(=O)(=O)c1cc(S(=O)(=O)O)c2ccc3c(S(=O)[O-])cc(O)c4ccc1c2c43
InChIInChI=1S/C17H12O8S3/c1-27(21,22)14-7-15(28(23,24)25)11-5-3-9-13(26(19)20)6-12(18)8-2-4-10(14)17(11)16(8)9/h2-7,18H,1H3,(H,19,20)(H,23,24,25)/p-1
InChIKeyORFTWNDMCPUVEI-UHFFFAOYSA-M
XLogP2.18
TPSA148.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 86743193
CID 86743193
CID 87275188
CID 87275188
6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate
CID 173380324
6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid
CID 59734837
8-hydroxypyrene-1,3,6-trisulfonic acid
CID 90908062
CID 159293484
CID 159293484
methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene
CID 158287758
CID 131866208
CID 131866208
8-hydroxypyrene-1-sulfonic acid
CID 87461805
CID 159749157
CID 159749157
8-isocyanatopyrene-1,3,6-trisulfonic acid
CID 101052861

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate?
The IUPAC name of 3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate (CID 170246456) is 3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate.
What is the SMILES notation for 3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate?
The canonical SMILES for 3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate is CS(=O)(=O)c1cc(S(=O)(=O)O)c2ccc3c(S(=O)[O-])cc(O)c4ccc1c2c43.
What is the InChIKey of 3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate?
The InChIKey is ORFTWNDMCPUVEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12O8S3/c1-27(21,22)14-7-15(28(23,24)25)11-5-3-9-13(26(19)20)6-12(18)8-2-4-10(14)17(11)16(8)9/h2-7,18H,1H3,(H,19,20)(H,23,24,25)/p-1.
What are the key properties of 3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate?
3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate has a molecular weight of 439.47 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate is sourced from PubChem (CID 170246456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).