4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride

C18H21FO3S — CID 12711818

IUPAC4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride
SMILESCC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C18H21FO3S/c1-3-17(13-5-9-15(20)10-6-13)18(4-2)14-7-11-16(12-8-14)23(19,21)22/h5-12,17-18,20H,3-4H2,1-2H3/t17-,18+/m1/s1
InChIKeyABWMCWLAIXGABJ-MSOLQXFVSA-N
MW336.43 g/mol
LogP4.74
Rot. Bonds6

About 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride

4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride (PubChem CID 12711818) has the molecular formula C18H21FO3S and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride
PubChem CID12711818
Molecular FormulaC18H21FO3S
Molecular Weight336.43 g/mol
Exact Mass336.12
IUPAC Name4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride
SMILESCC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C18H21FO3S/c1-3-17(13-5-9-15(20)10-6-13)18(4-2)14-7-11-16(12-8-14)23(19,21)22/h5-12,17-18,20H,3-4H2,1-2H3/t17-,18+/m1/s1
InChIKeyABWMCWLAIXGABJ-MSOLQXFVSA-N
XLogP4.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride?
The IUPAC name of 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride (CID 12711818) is 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride is CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride?
The InChIKey is ABWMCWLAIXGABJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H21FO3S/c1-3-17(13-5-9-15(20)10-6-13)18(4-2)14-7-11-16(12-8-14)23(19,21)22/h5-12,17-18,20H,3-4H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride?
4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride has a molecular weight of 336.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 12711818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).