CID 167537522

C71H44B3F18O21S3-3 — CID 167537522

IUPAC—

SMILES[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2C=Cc3ccccc32)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2c3ccccc3-c3ccccc32)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)c2cccc3ccccc23)c1

InChIInChI=1S/C26H17BF6O7S.C23H15BF6O7S.C22H15BF6O7S/c27-12-14-9-10-19(22(34)40-24(25(28,29)30,26(31,32)33)13-41(36,37)38)20(11-14)39-23(35)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21;24-11-13-8-9-17(20(32)37-21(22(25,26)27,23(28,29)30)12-38(33,34)35)18(10-13)36-19(31)16-7-3-5-14-4-1-2-6-15(14)16;23-10-12-5-7-16(17(9-12)35-18(30)15-8-6-13-3-1-2-4-14(13)15)19(31)36-20(21(24,25)26,22(27,28)29)11-37(32,33)34/h1-11,21H,12-13H2,(H,36,37,38);1-10H,11-12H2,(H,33,34,35);1-9,15H,10-11H2,(H,32,33,34)/p-3

InChIKeyUHCSQUFFYDGDBS-UHFFFAOYSA-K

MW1703.71 g/mol

LogP12.57

Rot. Bonds21

About CID 167537522

CID 167537522 (PubChem CID 167537522) has the molecular formula C71H44B3F18O21S3-3 and a molecular weight of 1703.71 g/mol.

Molecular Properties

Compound Name	CID 167537522
PubChem CID	167537522
Molecular Formula	C71H44B3F18O21S3-3
Molecular Weight	1703.71 g/mol
Exact Mass	1703.15
IUPAC Name	—
SMILES	[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2C=Cc3ccccc32)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2c3ccccc3-c3ccccc32)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)c2cccc3ccccc23)c1
InChI	InChI=1S/C26H17BF6O7S.C23H15BF6O7S.C22H15BF6O7S/c27-12-14-9-10-19(22(34)40-24(25(28,29)30,26(31,32)33)13-41(36,37)38)20(11-14)39-23(35)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21;24-11-13-8-9-17(20(32)37-21(22(25,26)27,23(28,29)30)12-38(33,34)35)18(10-13)36-19(31)16-7-3-5-14-4-1-2-6-15(14)16;23-10-12-5-7-16(17(9-12)35-18(30)15-8-6-13-3-1-2-4-14(13)15)19(31)36-20(21(24,25)26,22(27,28)29)11-37(32,33)34/h1-11,21H,12-13H2,(H,36,37,38);1-10H,11-12H2,(H,33,34,35);1-9,15H,10-11H2,(H,32,33,34)/p-3
InChIKey	UHCSQUFFYDGDBS-UHFFFAOYSA-K
XLogP	12.57
TPSA	329.40 Å²
H-Bond Donors
H-Bond Acceptors	21
Rotatable Bonds	21
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.71
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167537522?

The IUPAC name of CID 167537522 (CID 167537522) is not available.

What is the SMILES notation for CID 167537522?

The canonical SMILES for CID 167537522 is [B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2C=Cc3ccccc32)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2c3ccccc3-c3ccccc32)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)c2cccc3ccccc23)c1.

What is the InChIKey of CID 167537522?

The InChIKey is UHCSQUFFYDGDBS-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H17BF6O7S.C23H15BF6O7S.C22H15BF6O7S/c27-12-14-9-10-19(22(34)40-24(25(28,29)30,26(31,32)33)13-41(36,37)38)20(11-14)39-23(35)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21;24-11-13-8-9-17(20(32)37-21(22(25,26)27,23(28,29)30)12-38(33,34)35)18(10-13)36-19(31)16-7-3-5-14-4-1-2-6-15(14)16;23-10-12-5-7-16(17(9-12)35-18(30)15-8-6-13-3-1-2-4-14(13)15)19(31)36-20(21(24,25)26,22(27,28)29)11-37(32,33)34/h1-11,21H,12-13H2,(H,36,37,38);1-10H,11-12H2,(H,33,34,35);1-9,15H,10-11H2,(H,32,33,34)/p-3.

What are the key properties of CID 167537522?

CID 167537522 has a molecular weight of 1703.71 g/mol, XLogP of 12.57, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167537522 is sourced from PubChem (CID 167537522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).