[4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol

C18H17ClF2O4S — CID 46884827

IUPAC[4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol
SMILESCCC1(S(=O)(=O)c2ccc(Cl)cc2)CC(CO)Oc2c(F)ccc(F)c21
InChIInChI=1S/C18H17ClF2O4S/c1-2-18(26(23,24)13-5-3-11(19)4-6-13)9-12(10-22)25-17-15(21)8-7-14(20)16(17)18/h3-8,12,22H,2,9-10H2,1H3
InChIKeyFZYSHOYLPJWVPZ-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.84
Rot. Bonds4

About [4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol

[4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol (PubChem CID 46884827) has the molecular formula C18H17ClF2O4S and a molecular weight of 402.85 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol
PubChem CID46884827
Molecular FormulaC18H17ClF2O4S
Molecular Weight402.85 g/mol
Exact Mass402.05
IUPAC Name[4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol
SMILESCCC1(S(=O)(=O)c2ccc(Cl)cc2)CC(CO)Oc2c(F)ccc(F)c21
InChIInChI=1S/C18H17ClF2O4S/c1-2-18(26(23,24)13-5-3-11(19)4-6-13)9-12(10-22)25-17-15(21)8-7-14(20)16(17)18/h3-8,12,22H,2,9-10H2,1H3
InChIKeyFZYSHOYLPJWVPZ-UHFFFAOYSA-N
XLogP3.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol?
The IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol (CID 46884827) is [4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol?
The canonical SMILES for [4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol is CCC1(S(=O)(=O)c2ccc(Cl)cc2)CC(CO)Oc2c(F)ccc(F)c21.
What is the InChIKey of [4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol?
The InChIKey is FZYSHOYLPJWVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2O4S/c1-2-18(26(23,24)13-5-3-11(19)4-6-13)9-12(10-22)25-17-15(21)8-7-14(20)16(17)18/h3-8,12,22H,2,9-10H2,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol?
[4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol has a molecular weight of 402.85 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol is sourced from PubChem (CID 46884827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).