2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate

C43H44F2N2O9S4 — CID 177413400

About 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate

2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate (PubChem CID 177413400) has the molecular formula C43H44F2N2O9S4 and a molecular weight of 899.09 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate.

Molecular Properties

• Compound Name: 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate
• PubChem CID: 177413400
• Molecular Formula: C43H44F2N2O9S4
• Molecular Weight: 899.09 g/mol
• Exact Mass: 898.19
• IUPAC Name: 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate
• SMILES: C=CCOC(=O)c1c(F)c(SCCS(=O)(=O)O)c(SCCS(=O)(=O)[O-])c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1)CCC[N+]=4C(C)(C)C=C3
• InChI: InChI=1S/C43H44F2N2O9S4/c1-6-17-55-41(48)32-31(33(44)39(57-18-20-59(49,50)51)40(34(32)45)58-19-21-60(52,53)54)30-28-22-24-11-13-42(2,3)46-15-7-9-26(35(24)46)37(28)56-38-27-10-8-16-47-36(27)25(23-29(30)38)12-14-43(47,4)5/h6,11-14,22-23H,1,7-10,15-21H2,2-5H3,(H-,49,50,51,52,53,54)
• InChIKey: LKFAWSPCHBZGQU-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 153.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.09
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate?

The IUPAC name of 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate (CID 177413400) is 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate.

What is the SMILES notation for 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate?

The canonical SMILES for 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate is C=CCOC(=O)c1c(F)c(SCCS(=O)(=O)O)c(SCCS(=O)(=O)[O-])c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1)CCC[N+]=4C(C)(C)C=C3.

What is the InChIKey of 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate?

The InChIKey is LKFAWSPCHBZGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F2N2O9S4/c1-6-17-55-41(48)32-31(33(44)39(57-18-20-59(49,50)51)40(34(32)45)58-19-21-60(52,53)54)30-28-22-24-11-13-42(2,3)46-15-7-9-26(35(24)46)37(28)56-38-27-10-8-16-47-36(27)25(23-29(30)38)12-14-43(47,4)5/h6,11-14,22-23H,1,7-10,15-21H2,2-5H3,(H-,49,50,51,52,53,54).

What are the key properties of 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate?

2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate has a molecular weight of 899.09 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate is sourced from PubChem (CID 177413400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).