13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride

C23H16Cl2O5S2 — CID 91745795

IUPAC13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride
SMILESCC1(C)c2cc(S(=O)(=O)Cl)c3ccccc3c2Oc2c1cc(S(=O)(=O)Cl)c1ccccc21
InChIInChI=1S/C23H16Cl2O5S2/c1-23(2)17-11-19(31(24,26)27)13-7-3-5-9-15(13)21(17)30-22-16-10-6-4-8-14(16)20(12-18(22)23)32(25,28)29/h3-12H,1-2H3
InChIKeyZMPPUNNDVJZHFC-UHFFFAOYSA-N
MW507.42 g/mol
LogP6.28
Rot. Bonds2

About 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride

13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride (PubChem CID 91745795) has the molecular formula C23H16Cl2O5S2 and a molecular weight of 507.42 g/mol. Its IUPAC name is 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride.

Molecular Properties

Compound Name13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride
PubChem CID91745795
Molecular FormulaC23H16Cl2O5S2
Molecular Weight507.42 g/mol
Exact Mass505.98
IUPAC Name13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride
SMILESCC1(C)c2cc(S(=O)(=O)Cl)c3ccccc3c2Oc2c1cc(S(=O)(=O)Cl)c1ccccc21
InChIInChI=1S/C23H16Cl2O5S2/c1-23(2)17-11-19(31(24,26)27)13-7-3-5-9-15(13)21(17)30-22-16-10-6-4-8-14(16)20(12-18(22)23)32(25,28)29/h3-12H,1-2H3
InChIKeyZMPPUNNDVJZHFC-UHFFFAOYSA-N
XLogP6.28
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride?
The IUPAC name of 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride (CID 91745795) is 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride.
What is the SMILES notation for 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride?
The canonical SMILES for 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride is CC1(C)c2cc(S(=O)(=O)Cl)c3ccccc3c2Oc2c1cc(S(=O)(=O)Cl)c1ccccc21.
What is the InChIKey of 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride?
The InChIKey is ZMPPUNNDVJZHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2O5S2/c1-23(2)17-11-19(31(24,26)27)13-7-3-5-9-15(13)21(17)30-22-16-10-6-4-8-14(16)20(12-18(22)23)32(25,28)29/h3-12H,1-2H3.
What are the key properties of 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride?
13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride has a molecular weight of 507.42 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-10,16-disulfonyl chloride is sourced from PubChem (CID 91745795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).