1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole

C25H25ClF2N2O6S2 — CID 78099846

IUPAC1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole
SMILESO=S(=O)(CCC1OCCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12)CCn1cccn1
InChIInChI=1S/C25H25ClF2N2O6S2/c26-17-2-4-18(5-3-17)38(33,34)25-9-13-35-22(8-14-37(31,32)15-12-30-11-1-10-29-30)19(25)16-36-24-21(28)7-6-20(27)23(24)25/h1-7,10-11,19,22H,8-9,12-16H2
InChIKeySQBHGWKHMQQTHQ-UHFFFAOYSA-N
MW587.07 g/mol
LogP3.79
Rot. Bonds8

About 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole

1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole (PubChem CID 78099846) has the molecular formula C25H25ClF2N2O6S2 and a molecular weight of 587.07 g/mol. Its IUPAC name is 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole.

Molecular Properties

Compound Name1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole
PubChem CID78099846
Molecular FormulaC25H25ClF2N2O6S2
Molecular Weight587.07 g/mol
Exact Mass586.08
IUPAC Name1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole
SMILESO=S(=O)(CCC1OCCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12)CCn1cccn1
InChIInChI=1S/C25H25ClF2N2O6S2/c26-17-2-4-18(5-3-17)38(33,34)25-9-13-35-22(8-14-37(31,32)15-12-30-11-1-10-29-30)19(25)16-36-24-21(28)7-6-20(27)23(24)25/h1-7,10-11,19,22H,8-9,12-16H2
InChIKeySQBHGWKHMQQTHQ-UHFFFAOYSA-N
XLogP3.79
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.07
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole?
The IUPAC name of 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole (CID 78099846) is 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole.
What is the SMILES notation for 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole?
The canonical SMILES for 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole is O=S(=O)(CCC1OCCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12)CCn1cccn1.
What is the InChIKey of 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole?
The InChIKey is SQBHGWKHMQQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N2O6S2/c26-17-2-4-18(5-3-17)38(33,34)25-9-13-35-22(8-14-37(31,32)15-12-30-11-1-10-29-30)19(25)16-36-24-21(28)7-6-20(27)23(24)25/h1-7,10-11,19,22H,8-9,12-16H2.
What are the key properties of 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole?
1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole has a molecular weight of 587.07 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrazole is sourced from PubChem (CID 78099846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).