sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane

C32H34Cl3N6NaO6S2 — CID 160652599

IUPACsodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane
SMILESC1CCOC1.CC(C)(C)[O-].Clc1ncnc2[nH]ccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.[Na+]
InChIInChI=1S/C12H8ClN3O2S.C6H4ClN3.C6H5ClO2S.C4H8O.C4H9O.Na/c13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;1-4(2,3)5;/h1-8H;1-3H,(H,8,9,10);1-5H;1-4H2;1-3H3;/q;;;;-1;+1
InChIKeyRKPWETIRHLCLMU-UHFFFAOYSA-N
MW792.14 g/mol
LogP3.49
Rot. Bonds3

About sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane

sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane (PubChem CID 160652599) has the molecular formula C32H34Cl3N6NaO6S2 and a molecular weight of 792.14 g/mol. Its IUPAC name is sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane.

Molecular Properties

Compound Namesodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane
PubChem CID160652599
Molecular FormulaC32H34Cl3N6NaO6S2
Molecular Weight792.14 g/mol
Exact Mass790.09
IUPAC Namesodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane
SMILESC1CCOC1.CC(C)(C)[O-].Clc1ncnc2[nH]ccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.[Na+]
InChIInChI=1S/C12H8ClN3O2S.C6H4ClN3.C6H5ClO2S.C4H8O.C4H9O.Na/c13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;1-4(2,3)5;/h1-8H;1-3H,(H,8,9,10);1-5H;1-4H2;1-3H3;/q;;;;-1;+1
InChIKeyRKPWETIRHLCLMU-UHFFFAOYSA-N
XLogP3.49
TPSA172.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.14
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane?
The IUPAC name of sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane (CID 160652599) is sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane.
What is the SMILES notation for sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane?
The canonical SMILES for sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane is C1CCOC1.CC(C)(C)[O-].Clc1ncnc2[nH]ccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.[Na+].
What is the InChIKey of sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane?
The InChIKey is RKPWETIRHLCLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S.C6H4ClN3.C6H5ClO2S.C4H8O.C4H9O.Na/c13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;1-4(2,3)5;/h1-8H;1-3H,(H,8,9,10);1-5H;1-4H2;1-3H3;/q;;;;-1;+1.
What are the key properties of sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane?
sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane has a molecular weight of 792.14 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-methylpropan-2-olate;oxolane is sourced from PubChem (CID 160652599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).