3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid

C27H28F3NO16S6 — CID 155023476

IUPAC3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)CCCS(=O)(=O)O)cc(S(=O)(=O)CCCS(=O)(=O)O)c4ccc1c2c43)C(F)(F)F
InChIInChI=1S/C27H28F3NO16S6/c28-27(29,30)26(32)31-20-14-21(48(33,34)8-1-11-51(39,40)41)17-6-7-19-23(50(37,38)10-3-13-53(45,46)47)15-22(18-5-4-16(20)24(17)25(18)19)49(35,36)9-2-12-52(42,43)44/h4-7,14-15H,1-3,8-13H2,(H,31,32)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKeyOLEDFMOUJAWHOK-UHFFFAOYSA-N
MW871.91 g/mol
LogP2.24
Rot. Bonds16

About 3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid

3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 155023476) has the molecular formula C27H28F3NO16S6 and a molecular weight of 871.91 g/mol. Its IUPAC name is 3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid
PubChem CID155023476
Molecular FormulaC27H28F3NO16S6
Molecular Weight871.91 g/mol
Exact Mass870.97
IUPAC Name3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)CCCS(=O)(=O)O)cc(S(=O)(=O)CCCS(=O)(=O)O)c4ccc1c2c43)C(F)(F)F
InChIInChI=1S/C27H28F3NO16S6/c28-27(29,30)26(32)31-20-14-21(48(33,34)8-1-11-51(39,40)41)17-6-7-19-23(50(37,38)10-3-13-53(45,46)47)15-22(18-5-4-16(20)24(17)25(18)19)49(35,36)9-2-12-52(42,43)44/h4-7,14-15H,1-3,8-13H2,(H,31,32)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKeyOLEDFMOUJAWHOK-UHFFFAOYSA-N
XLogP2.24
TPSA294.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.91
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid (CID 155023476) is 3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid is O=C(Nc1cc(S(=O)(=O)CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)CCCS(=O)(=O)O)cc(S(=O)(=O)CCCS(=O)(=O)O)c4ccc1c2c43)C(F)(F)F.
What is the InChIKey of 3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid?
The InChIKey is OLEDFMOUJAWHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO16S6/c28-27(29,30)26(32)31-20-14-21(48(33,34)8-1-11-51(39,40)41)17-6-7-19-23(50(37,38)10-3-13-53(45,46)47)15-22(18-5-4-16(20)24(17)25(18)19)49(35,36)9-2-12-52(42,43)44/h4-7,14-15H,1-3,8-13H2,(H,31,32)(H,39,40,41)(H,42,43,44)(H,45,46,47).
What are the key properties of 3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid?
3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 871.91 g/mol, XLogP of 2.24, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-bis(3-sulfopropylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 155023476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).