2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide

C27H28F3NO9S3 — CID 155022582

IUPAC2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide
SMILESO=C(Nc1cc(S(=O)CCCO)c2ccc3c(S(=O)(=O)CCCO)cc(S(=O)(=O)CCCO)c4ccc1c2c43)C(F)(F)F
InChIInChI=1S/C27H28F3NO9S3/c28-27(29,30)26(35)31-20-14-21(41(36)11-1-8-32)17-5-7-19-23(43(39,40)13-3-10-34)15-22(42(37,38)12-2-9-33)18-6-4-16(20)24(17)25(18)19/h4-7,14-15,32-34H,1-3,8-13H2,(H,31,35)
InChIKeyIREVPSPTECVMOR-UHFFFAOYSA-N
MW663.71 g/mol
LogP2.89
Rot. Bonds13

About 2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide

2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide (PubChem CID 155022582) has the molecular formula C27H28F3NO9S3 and a molecular weight of 663.71 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide
PubChem CID155022582
Molecular FormulaC27H28F3NO9S3
Molecular Weight663.71 g/mol
Exact Mass663.09
IUPAC Name2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide
SMILESO=C(Nc1cc(S(=O)CCCO)c2ccc3c(S(=O)(=O)CCCO)cc(S(=O)(=O)CCCO)c4ccc1c2c43)C(F)(F)F
InChIInChI=1S/C27H28F3NO9S3/c28-27(29,30)26(35)31-20-14-21(41(36)11-1-8-32)17-5-7-19-23(43(39,40)13-3-10-34)15-22(42(37,38)12-2-9-33)18-6-4-16(20)24(17)25(18)19/h4-7,14-15,32-34H,1-3,8-13H2,(H,31,35)
InChIKeyIREVPSPTECVMOR-UHFFFAOYSA-N
XLogP2.89
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.71
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide (CID 155022582) is 2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide is O=C(Nc1cc(S(=O)CCCO)c2ccc3c(S(=O)(=O)CCCO)cc(S(=O)(=O)CCCO)c4ccc1c2c43)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide?
The InChIKey is IREVPSPTECVMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO9S3/c28-27(29,30)26(35)31-20-14-21(41(36)11-1-8-32)17-5-7-19-23(43(39,40)13-3-10-34)15-22(42(37,38)12-2-9-33)18-6-4-16(20)24(17)25(18)19/h4-7,14-15,32-34H,1-3,8-13H2,(H,31,35).
What are the key properties of 2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide?
2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide has a molecular weight of 663.71 g/mol, XLogP of 2.89, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(3-hydroxypropylsulfinyl)-6,8-bis(3-hydroxypropylsulfonyl)pyren-1-yl]acetamide is sourced from PubChem (CID 155022582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).