(3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol

C29H35F7O5S — CID 158161997

IUPAC(3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
SMILESC[C@]1(c2ccc(O)cc2)COc2cc(O)ccc2[C@H]1CCCCOCC(F)(F)CCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C29H35F7O5S/c1-26(20-6-8-21(37)9-7-20)18-41-25-17-22(38)10-11-23(25)24(26)5-2-3-14-40-19-27(30,31)13-16-42(39)15-4-12-28(32,33)29(34,35)36/h6-11,17,24,37-38H,2-5,12-16,18-19H2,1H3/t24-,26-,42?/m1/s1
InChIKeyFWJPQTCXTCPCGP-VCGNTMBDSA-N
MW628.65 g/mol
LogP7.47
Rot. Bonds15

About (3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol

(3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol (PubChem CID 158161997) has the molecular formula C29H35F7O5S and a molecular weight of 628.65 g/mol. Its IUPAC name is (3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
PubChem CID158161997
Molecular FormulaC29H35F7O5S
Molecular Weight628.65 g/mol
Exact Mass628.21
IUPAC Name(3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
SMILESC[C@]1(c2ccc(O)cc2)COc2cc(O)ccc2[C@H]1CCCCOCC(F)(F)CCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C29H35F7O5S/c1-26(20-6-8-21(37)9-7-20)18-41-25-17-22(38)10-11-23(25)24(26)5-2-3-14-40-19-27(30,31)13-16-42(39)15-4-12-28(32,33)29(34,35)36/h6-11,17,24,37-38H,2-5,12-16,18-19H2,1H3/t24-,26-,42?/m1/s1
InChIKeyFWJPQTCXTCPCGP-VCGNTMBDSA-N
XLogP7.47
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?
The IUPAC name of (3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol (CID 158161997) is (3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol.
What is the SMILES notation for (3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?
The canonical SMILES for (3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol is C[C@]1(c2ccc(O)cc2)COc2cc(O)ccc2[C@H]1CCCCOCC(F)(F)CCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of (3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?
The InChIKey is FWJPQTCXTCPCGP-VCGNTMBDSA-N. The full InChI is InChI=1S/C29H35F7O5S/c1-26(20-6-8-21(37)9-7-20)18-41-25-17-22(38)10-11-23(25)24(26)5-2-3-14-40-19-27(30,31)13-16-42(39)15-4-12-28(32,33)29(34,35)36/h6-11,17,24,37-38H,2-5,12-16,18-19H2,1H3/t24-,26-,42?/m1/s1.
What are the key properties of (3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?
(3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol has a molecular weight of 628.65 g/mol, XLogP of 7.47, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 158161997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).