(10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane

C26H34F2O7S3 — CID 143744205

IUPAC(10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane
SMILESCCS(=O)(=O)C(C)C.CCS(=O)(=O)c1ccc(S(=O)(=O)[C@@]23CCCCC2COc2c(F)ccc(F)c23)cc1
InChIInChI=1S/C21H22F2O5S2.C5H12O2S/c1-2-29(24,25)15-6-8-16(9-7-15)30(26,27)21-12-4-3-5-14(21)13-28-20-18(23)11-10-17(22)19(20)21;1-4-8(6,7)5(2)3/h6-11,14H,2-5,12-13H2,1H3;5H,4H2,1-3H3/t14?,21-;/m0./s1
InChIKeyPAELYBNMIWTUGG-SDOLJLFYSA-N
MW592.75 g/mol
LogP4.84
Rot. Bonds6

About (10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane

(10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane (PubChem CID 143744205) has the molecular formula C26H34F2O7S3 and a molecular weight of 592.75 g/mol. Its IUPAC name is (10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane.

Molecular Properties

Compound Name(10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane
PubChem CID143744205
Molecular FormulaC26H34F2O7S3
Molecular Weight592.75 g/mol
Exact Mass592.14
IUPAC Name(10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane
SMILESCCS(=O)(=O)C(C)C.CCS(=O)(=O)c1ccc(S(=O)(=O)[C@@]23CCCCC2COc2c(F)ccc(F)c23)cc1
InChIInChI=1S/C21H22F2O5S2.C5H12O2S/c1-2-29(24,25)15-6-8-16(9-7-15)30(26,27)21-12-4-3-5-14(21)13-28-20-18(23)11-10-17(22)19(20)21;1-4-8(6,7)5(2)3/h6-11,14H,2-5,12-13H2,1H3;5H,4H2,1-3H3/t14?,21-;/m0./s1
InChIKeyPAELYBNMIWTUGG-SDOLJLFYSA-N
XLogP4.84
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.75
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane?
The IUPAC name of (10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane (CID 143744205) is (10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane.
What is the SMILES notation for (10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane?
The canonical SMILES for (10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane is CCS(=O)(=O)C(C)C.CCS(=O)(=O)c1ccc(S(=O)(=O)[C@@]23CCCCC2COc2c(F)ccc(F)c23)cc1.
What is the InChIKey of (10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane?
The InChIKey is PAELYBNMIWTUGG-SDOLJLFYSA-N. The full InChI is InChI=1S/C21H22F2O5S2.C5H12O2S/c1-2-29(24,25)15-6-8-16(9-7-15)30(26,27)21-12-4-3-5-14(21)13-28-20-18(23)11-10-17(22)19(20)21;1-4-8(6,7)5(2)3/h6-11,14H,2-5,12-13H2,1H3;5H,4H2,1-3H3/t14?,21-;/m0./s1.
What are the key properties of (10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane?
(10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane has a molecular weight of 592.75 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane is sourced from PubChem (CID 143744205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).