[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane

C22H25ClF2O4S — CID 143514164

IUPAC[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane
SMILESCC.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC(CO)CC1COc1c(F)ccc(F)c12
InChIInChI=1S/C20H19ClF2O4S.C2H6/c21-14-1-3-15(4-2-14)28(25,26)20-8-7-12(10-24)9-13(20)11-27-19-17(23)6-5-16(22)18(19)20;1-2/h1-6,12-13,24H,7-11H2;1-2H3/t12?,13?,20-;/m0./s1
InChIKeyIPMBTZZWXQMQBX-ILVXPAERSA-N
MW458.95 g/mol
LogP5.11
Rot. Bonds3

About [(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane

[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane (PubChem CID 143514164) has the molecular formula C22H25ClF2O4S and a molecular weight of 458.95 g/mol. Its IUPAC name is [(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane.

Molecular Properties

Compound Name[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane
PubChem CID143514164
Molecular FormulaC22H25ClF2O4S
Molecular Weight458.95 g/mol
Exact Mass458.11
IUPAC Name[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane
SMILESCC.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC(CO)CC1COc1c(F)ccc(F)c12
InChIInChI=1S/C20H19ClF2O4S.C2H6/c21-14-1-3-15(4-2-14)28(25,26)20-8-7-12(10-24)9-13(20)11-27-19-17(23)6-5-16(22)18(19)20;1-2/h1-6,12-13,24H,7-11H2;1-2H3/t12?,13?,20-;/m0./s1
InChIKeyIPMBTZZWXQMQBX-ILVXPAERSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl 4-methylbenzenesulfonate
CID 159465807
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950328
(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950306
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate
CID 58950437
N-[[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl]cyclopropanesulfonamide
CID 58950289
[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate
CID 67006175
2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol
CID 58950048
(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine
CID 70907408
10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 67006734
N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide
CID 58950085
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
CID 58950160
(6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 163462179

Frequently Asked Questions

What is the IUPAC name of [(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane?
The IUPAC name of [(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane (CID 143514164) is [(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane.
What is the SMILES notation for [(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane?
The canonical SMILES for [(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane is CC.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC(CO)CC1COc1c(F)ccc(F)c12.
What is the InChIKey of [(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane?
The InChIKey is IPMBTZZWXQMQBX-ILVXPAERSA-N. The full InChI is InChI=1S/C20H19ClF2O4S.C2H6/c21-14-1-3-15(4-2-14)28(25,26)20-8-7-12(10-24)9-13(20)11-27-19-17(23)6-5-16(22)18(19)20;1-2/h1-6,12-13,24H,7-11H2;1-2H3/t12?,13?,20-;/m0./s1.
What are the key properties of [(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane?
[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane has a molecular weight of 458.95 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane is sourced from PubChem (CID 143514164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).