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

C27H28F3NO10S6 — CID 154659180

IUPAC3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid
SMILESO=C(Nc1cc(SCCCS(=O)(=O)O)c2ccc3c(SCCCS(=O)(=O)O)cc(SCCCS(=O)(=O)O)c4ccc1c2c43)C(F)(F)F
InChIInChI=1S/C27H28F3NO10S6/c28-27(29,30)26(32)31-20-14-21(42-8-1-11-45(33,34)35)17-6-7-19-23(44-10-3-13-47(39,40)41)15-22(43-9-2-12-46(36,37)38)18-5-4-16(20)24(17)25(18)19/h4-7,14-15H,1-3,8-13H2,(H,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKeyUUTWIRZCMNOTRN-UHFFFAOYSA-N
MW775.91 g/mol
LogP6.19
Rot. Bonds16

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

3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid (PubChem CID 154659180) has the molecular formula C27H28F3NO10S6 and a molecular weight of 775.91 g/mol. Its IUPAC name is 3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid
PubChem CID154659180
Molecular FormulaC27H28F3NO10S6
Molecular Weight775.91 g/mol
Exact Mass775.00
IUPAC Name3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid
SMILESO=C(Nc1cc(SCCCS(=O)(=O)O)c2ccc3c(SCCCS(=O)(=O)O)cc(SCCCS(=O)(=O)O)c4ccc1c2c43)C(F)(F)F
InChIInChI=1S/C27H28F3NO10S6/c28-27(29,30)26(32)31-20-14-21(42-8-1-11-45(33,34)35)17-6-7-19-23(44-10-3-13-47(39,40)41)15-22(43-9-2-12-46(36,37)38)18-5-4-16(20)24(17)25(18)19/h4-7,14-15H,1-3,8-13H2,(H,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKeyUUTWIRZCMNOTRN-UHFFFAOYSA-N
XLogP6.19
TPSA192.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.91
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid (CID 154659180) is 3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid is O=C(Nc1cc(SCCCS(=O)(=O)O)c2ccc3c(SCCCS(=O)(=O)O)cc(SCCCS(=O)(=O)O)c4ccc1c2c43)C(F)(F)F.
What is the InChIKey of 3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid?
The InChIKey is UUTWIRZCMNOTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO10S6/c28-27(29,30)26(32)31-20-14-21(42-8-1-11-45(33,34)35)17-6-7-19-23(44-10-3-13-47(39,40)41)15-22(43-9-2-12-46(36,37)38)18-5-4-16(20)24(17)25(18)19/h4-7,14-15H,1-3,8-13H2,(H,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41).
What are the key properties of 3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid?
3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid has a molecular weight of 775.91 g/mol, XLogP of 6.19, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 154659180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).